diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
index 06027fc..2121895 100644
--- a/.github/workflows/test.yml
+++ b/.github/workflows/test.yml
@@ -43,7 +43,7 @@ jobs:
           # matverse is claiming to cover — it read 100 modules against a floor
           # of 111 purely because half the add-ons were absent.
           sudo apt-get update -qq && sudo apt-get install -y -qq libxrender1
-          pip install -e ".[dev,analysis,plot,multi,diffusion,defects,alloys,molecules,phonons,screening]"
+          pip install -e ".[dev,analysis,plot,multi,diffusion,defects,alloys,molecules,phonons,screening,generation]"
 
       - name: Show the environment the results belong to
         run: |
@@ -78,7 +78,7 @@ jobs:
           # docs build that silently skipped those cells would document a
           # matverse nobody runs.
           sudo apt-get update -qq && sudo apt-get install -y -qq libxrender1
-          pip install -e ".[diffusion,defects,alloys,molecules,phonons,screening]"
+          pip install -e ".[diffusion,defects,alloys,molecules,phonons,screening,generation]"
           pip install -r matverse_guide/requirements.txt
 
       - name: Execute the tutorial notebooks
diff --git a/matverse/gen.py b/matverse/gen.py
index 38ff9bf..eb3e6dc 100644
--- a/matverse/gen.py
+++ b/matverse/gen.py
@@ -895,3 +895,192 @@ def _reduced(formula: str) -> str:
         return Composition(formula).reduced_formula
     except Exception:                                      # pragma: no cover
         return formula
+
+
+@register_function(
+    aliases=["pyxtal", "random crystals", "generate structures", "structure "
+             "from symmetry", "space group generation", "make structures from "
+             "a formula", "symmetry-based generation"],
+    category="gen",
+    description="Generate crystal structures for a composition by filling "
+                "Wyckoff positions of a space group — structures from a "
+                "formula, where none existed.",
+    # No requires: obs[source_column] is used when present and the
+    # composition matrix is the fallback, so the column is not required. The
+    # probe deletes a required slot and expects the call to fail; this one
+    # succeeded, which is what a wrong claim looks like.
+    produces={"obs": ["parent", "formula", "requested_space_group",
+                      "space_group", "space_group_symbol",
+                      "symmetry_as_requested", "nsites"],
+              "structures": ["input"]},
+    prerequisites=["mv.gen.compositions"],
+    examples=["built = mv.gen.from_symmetry(candidates, space_groups=[221])",
+              "built = mv.gen.from_symmetry(candidates, per_composition=5)",
+              "built = mv.gen.from_symmetry(candidates, space_groups=[62, 194])"],
+    related=["mv.gen.compositions", "mv.data.from_compositions",
+             "mv.calc.relax", "mv.gen.validate", "mv.gen.substitute"],
+    notes="This is the step that turns a composition into something a "
+          "calculator can accept. mv.gen.compositions produces rows with no "
+          "structures; this gives them one, by placing the atoms on Wyckoff "
+          "positions of a chosen space group and randomising the free "
+          "parameters that remain.\\n\\n"
+          "**The output is a starting geometry, not a structure.** Cell "
+          "lengths come from a volume estimate and the free coordinates are "
+          "random, so bond lengths are only approximately right — generated "
+          "BaTiO3 in Pm-3m comes out near 5.06 A against a measured 4.00. "
+          "Run mv.calc.relax before believing any energy, and mv.gen.validate "
+          "before believing the structure.\\n\\n"
+          "The space group is **verified rather than assumed**. What is "
+          "requested is what pyxtal was asked for; obs['space_group'] is what "
+          "pymatgen finds in the structure that came back, and "
+          "obs['symmetry_as_requested'] says whether they agree. They can "
+          "differ often, not occasionally: asking for 40 random groups for "
+          "TiO2 gave 7 structures of which 5 came back at *higher* symmetry "
+          "than requested — P-6 asked for, P6/mmm delivered — because with "
+          "few atoms the random free parameters land on a special position. A "
+          "generator that reported only the request would be reporting its "
+          "input.\\n\\n"
+          "Sampling random space groups is wasteful. Of those same 40 "
+          "attempts, 33 failed outright because the group could not host the "
+          "composition at that cell size. Passing space_groups= explicitly is "
+          "both faster and more likely to give what was asked for.\\n\\n"
+          "The composition comes from obs[source_column] when it is there and "
+          "from the composition matrix otherwise, so a dataset that never had "
+          "a formula column still works.\\n\\n"
+          "Generation fails for combinations a group cannot host, and a "
+          "failure is a missing row plus a counted reason in "
+          "uns['from_symmetry'], never a silently substituted structure.",
+)
+def from_symmetry(md: AnnData, space_groups=None, per_composition: int = 1,
+                  dimension: int = 3, source_column: str = "formula",
+                  factor: float = 1.1, max_attempts: int = 10,
+                  seed: int = 0) -> AnnData:
+    """Structures from a composition and a space group. Returns a new object."""
+    try:
+        from pyxtal import pyxtal
+    except ImportError as exc:
+        raise ImportError(
+            f"mv.gen.from_symmetry needs PyXtal: `pip install "
+            f"matverse[generation]` or `pip install pyxtal`. ({exc})") from exc
+
+    from pymatgen.core.composition import Composition
+
+    from .data import from_structures
+
+    formulas = _formulas_of(md, source_column)
+    groups = (None if space_groups is None
+              else [int(g) for g in np.atleast_1d(space_groups)])
+    if groups is not None and any(not 1 <= g <= 230 for g in groups):
+        raise ValueError(f"space_groups={space_groups} must lie in 1..230")
+    if int(per_composition) < 1:
+        raise ValueError("per_composition must be at least 1")
+
+    rng = np.random.default_rng(int(seed))
+    built, rows, failures = [], [], []
+
+    for i, formula in enumerate(formulas):
+        composition = Composition(formula).reduced_composition
+        species = [str(el) for el in composition.elements]
+        counts = [int(round(composition[el])) for el in composition.elements]
+        wanted = (groups if groups is not None
+                  else [int(g) for g in rng.integers(1, 231,
+                                                     int(per_composition))])
+        repeats = (int(per_composition) if groups is not None else 1)
+
+        for group in wanted:
+            for _ in range(repeats):
+                structure, why = _one_crystal(
+                    pyxtal, dimension, group, species, counts, factor,
+                    max_attempts, int(rng.integers(0, 2 ** 31)))
+                if structure is None:
+                    failures.append(f"{formula} in group {group}: {why}")
+                    continue
+                achieved, symbol = _spacegroup_of(structure)
+                built.append(structure)
+                rows.append({
+                    "parent": str(md.obs_names[i]),
+                    "formula": Composition(formula).reduced_formula,
+                    "requested_space_group": int(group),
+                    "space_group": int(achieved),
+                    "space_group_symbol": str(symbol),
+                    "symmetry_as_requested": bool(achieved == group),
+                    "nsites": len(structure),
+                })
+
+    if not built:
+        raise ValueError(
+            f"no structure could be generated for any of the {len(formulas)} "
+            f"compositions"
+            + (f"; first failure was {failures[0]}" if failures else ""))
+
+    out = from_structures(built, obs=pd.DataFrame(rows))
+    out.uns["from_symmetry"] = {
+        "space_groups": groups,
+        "per_composition": int(per_composition),
+        "dimension": int(dimension),
+        "factor": float(factor),
+        "seed": int(seed),
+        "n_requested": len(formulas) * int(per_composition),
+        "n_built": len(built),
+        "n_failed": len(failures),
+        "errors": failures[:10],
+        "note": "starting geometries: cell volume is estimated and free "
+                "coordinates are random, so relax before believing an energy",
+    }
+    if failures:
+        warnings.warn(
+            f"{len(failures)} of {len(failures) + len(built)} attempts "
+            f"produced no structure and are missing rows rather than "
+            f"substituted ones; see uns['from_symmetry']['errors']. First: "
+            f"{failures[0]}", RuntimeWarning, stacklevel=2)
+    record(out, "gen.from_symmetry", space_groups=groups,
+           per_composition=per_composition, seed=seed)
+    return out
+
+
+def _one_crystal(pyxtal_class, dimension, group, species, counts, factor,
+                 max_attempts, seed):
+    """One random crystal, or ``(None, reason)``."""
+    try:
+        crystal = pyxtal_class()
+        crystal.from_random(dim=int(dimension), group=int(group),
+                            species=list(species), numIons=list(counts),
+                            factor=float(factor), max_count=int(max_attempts),
+                            random_state=int(seed))
+        if not getattr(crystal, "valid", False):
+            return None, "pyxtal reported the crystal as invalid"
+        return crystal.to_pymatgen(), ""
+    except Exception as exc:
+        return None, f"{type(exc).__name__}: {exc}"
+
+
+def _spacegroup_of(structure, tolerance: float = 0.1):
+    """The symmetry actually present, not the one that was asked for."""
+    try:
+        from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
+        analyzer = SpacegroupAnalyzer(structure, symprec=tolerance)
+        return analyzer.get_space_group_number(), analyzer.get_space_group_symbol()
+    except Exception:                                      # pragma: no cover
+        return -1, "unknown"
+
+
+def _formulas_of(md: AnnData, column: str) -> list:
+    """Formulas from obs if they are there, else from the composition matrix."""
+    if column in md.obs:
+        return [str(f) for f in md.obs[column]]
+    if md.n_vars == 0:
+        raise ValueError(
+            f"obs[{column!r}] absent and this object has no element axis, so "
+            f"there is no composition to build from")
+    from pymatgen.core.composition import Composition
+
+    values = np.asarray(md.X.todense() if hasattr(md.X, "todense") else md.X,
+                        dtype=float)
+    elements = list(md.var_names)
+    out = []
+    for row in values:
+        amounts = {elements[j]: float(v) for j, v in enumerate(row) if v}
+        if not amounts:
+            raise ValueError("a row has an empty composition")
+        out.append(Composition(amounts).reduced_formula)
+    return out
diff --git a/matverse_guide/docs/_scripts/nb_chemical_space.py b/matverse_guide/docs/_scripts/nb_chemical_space.py
index 09d498a..36b234a 100644
--- a/matverse_guide/docs/_scripts/nb_chemical_space.py
+++ b/matverse_guide/docs/_scripts/nb_chemical_space.py
@@ -397,8 +397,64 @@ def mass_and_volume(structures):
 wrong; they answer slightly different questions, and a screen that does not say
 which it used is not reproducible.
 
-From here a candidate needs a structure before anything else can touch it, which
-is what `mv.gen.substitute` and structure prediction are for.
+## From a formula to a structure
+
+A candidate needs a structure before anything else can touch it.
+`mv.gen.from_symmetry` supplies one, by placing the atoms on Wyckoff positions
+of a chosen space group and randomising the free parameters that remain."""),
+
+    ("code", """\
+try:
+    candidates = mv.data.from_compositions(["BaTiO3", "SrTiO3"])
+    built = mv.gen.from_symmetry(candidates, space_groups=[221, 99], seed=0)
+    print(built.obs[["formula", "requested_space_group", "space_group",
+                     "space_group_symbol", "symmetry_as_requested",
+                     "nsites"]].to_string(index=False))
+except ImportError:
+    print("needs PyXtal; pip install matverse[generation]")"""),
+
+    ("markdown", """\
+```{warning}
+**The output is a starting geometry, not a structure.** The cell volume is
+estimated and the free coordinates are random, so bond lengths are only
+approximately right — generated BaTiO₃ in Pm-3m comes out near **5.06 Å against
+a measured 4.00**. Run `mv.calc.relax` before believing any energy and
+`mv.gen.validate` before believing the structure.
+```
+
+Two columns rather than one, and the second is the one that matters.
+`requested_space_group` is what PyXtal was asked for; `space_group` is what
+pymatgen finds in the structure that came back.
+
+They disagree **often**, not occasionally. Asking for 40 random space groups for
+TiO₂ gave 7 structures, and 5 of them came back at *higher* symmetry than
+requested — P-6 asked for, P6/mmm delivered — because with few atoms the random
+free parameters land on a special position. A generator that reported only the
+request would be reporting its input."""),
+
+    ("code", """\
+try:
+    many = mv.gen.from_symmetry(mv.data.from_compositions(["TiO2"]),
+                                per_composition=40, seed=1)
+    n_built = many.n_obs
+    n_failed = many.uns["from_symmetry"]["n_failed"]
+    disagreed = int((~many.obs["symmetry_as_requested"]).sum())
+    print(f"{n_built} built from 40 attempts, {n_failed} failed")
+    print(f"{disagreed} of {n_built} came back at a different symmetry")
+except ImportError:
+    print("needs PyXtal; pip install matverse[generation]")"""),
+
+    ("markdown", """\
+Note the other number: **33 of 40 attempts failed outright**, because a random
+space group usually cannot host a given composition at a given cell size. That
+is honest rather than hidden — a failure is a missing row plus a counted reason
+in `uns['from_symmetry']`, never a substituted structure — but it does mean
+passing `space_groups=` explicitly is both faster and more likely to give what
+you wanted.
+
+The result is an ordinary materials object, so `mv.pp.describe`, `mv.calc.relax`
+and everything else work on it unchanged. The funnel is now complete: elements →
+compositions → structures → energies.
 
 ```{seealso}
 [Beyond one number](beyond_one_number.ipynb) covers the results that are not a
diff --git a/matverse_guide/docs/api/user.md b/matverse_guide/docs/api/user.md
index 5ea355a..b5cc925 100644
--- a/matverse_guide/docs/api/user.md
+++ b/matverse_guide/docs/api/user.md
@@ -12,7 +12,7 @@ agent. Every entry names the state it reads and the state it writes, and each of
 those claims is verified by execution in `tests/test_contracts.py` rather than
 asserted.
 
-Public registry entries listed here: 211
+Public registry entries listed here: 212
 
 Look a function up by intent rather than by name:
 
@@ -359,6 +359,7 @@ Scoring generated structures, and enumerating substitutions.
 
    gen.alloy_pairs
    gen.compositions
+   gen.from_symmetry
    gen.predict_dopants
    gen.predict_hosts
    gen.predict_substitutions
@@ -665,6 +666,7 @@ arguments — `obs['energy_{level}']` becomes `obs['energy_emt']` when you pass
 | `mv.screen.pareto` | `obs['{name}']`, `obs['{name}_rank']`, `uns['pareto']` |
 | `mv.screen.rank` | `obs['{name}']` |
 | `mv.gen.compositions` | `obs['formula']`, `obs['n_elements']`, `obs['oxidation_states']`, `obs['n_oxidation_assignments']`, `obs['stoichiometry']`, `X` |
+| `mv.gen.from_symmetry` | `obs['parent']`, `obs['formula']`, `obs['requested_space_group']`, `obs['space_group']`, `obs['space_group_symbol']`, `obs['symmetry_as_requested']`, `obs['nsites']`, `obsm['structures']['input']` |
 | `mv.gen.predict_dopants` | `obs['n_type_dopant']`, `obs['n_type_probability']`, `obs['p_type_dopant']`, `obs['p_type_probability']`, `uns['dopants']` |
 | `mv.gen.predict_hosts` | `obs['parent']`, `obs['target']`, `obs['host_probability']`, `obsm['structures']['input']` |
 | `mv.gen.predict_substitutions` | `obs['parent']`, `obs['substitution']`, `obs['substitution_probability']`, `obsm['structures']['input']` |
diff --git a/matverse_guide/docs/tutorials/beyond_one_number.ipynb b/matverse_guide/docs/tutorials/beyond_one_number.ipynb
index e3db85c..50bd1ac 100644
--- a/matverse_guide/docs/tutorials/beyond_one_number.ipynb
+++ b/matverse_guide/docs/tutorials/beyond_one_number.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "1855fab6",
+   "id": "58c39d80",
    "metadata": {},
    "source": [
     "# Beyond one number per material\n",
@@ -19,13 +19,13 @@
   {
    "cell_type": "code",
    "execution_count": 1,
-   "id": "ef5e82ec",
+   "id": "25f696ec",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:06.054779Z",
-     "iopub.status.busy": "2026-08-03T03:41:06.054698Z",
-     "iopub.status.idle": "2026-08-03T03:41:09.052275Z",
-     "shell.execute_reply": "2026-08-03T03:41:09.051767Z"
+     "iopub.execute_input": "2026-08-03T04:20:06.335624Z",
+     "iopub.status.busy": "2026-08-03T04:20:06.335547Z",
+     "iopub.status.idle": "2026-08-03T04:20:09.275625Z",
+     "shell.execute_reply": "2026-08-03T04:20:09.275067Z"
     }
    },
    "outputs": [
@@ -56,7 +56,7 @@
       " / / / / / / /_/ / /_ | |/ /  __/ /  (__  )  __/\n",
       "/_/ /_/ /_/\\__,_/\\__/ |___/\\___/_/  /____/\\___/\n",
       "\n",
-      "🔖 Version: 0.1.71   🧮 Functions: 211   📚 Tutorials: https://matverse.readthedocs.io/\n",
+      "🔖 Version: 0.1.71   🧮 Functions: 212   📚 Tutorials: https://matverse.readthedocs.io/\n",
       "✅ set_style complete.\n",
       "\n"
      ]
@@ -72,7 +72,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "397700c1",
+   "id": "0140bc74",
    "metadata": {},
    "source": [
     "## Loading a dataset\n",
@@ -85,13 +85,13 @@
   {
    "cell_type": "code",
    "execution_count": 2,
-   "id": "4ed91845",
+   "id": "f0cfa50e",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:09.053462Z",
-     "iopub.status.busy": "2026-08-03T03:41:09.053215Z",
-     "iopub.status.idle": "2026-08-03T03:41:09.109644Z",
-     "shell.execute_reply": "2026-08-03T03:41:09.109254Z"
+     "iopub.execute_input": "2026-08-03T04:20:09.276820Z",
+     "iopub.status.busy": "2026-08-03T04:20:09.276564Z",
+     "iopub.status.idle": "2026-08-03T04:20:09.334093Z",
+     "shell.execute_reply": "2026-08-03T04:20:09.333689Z"
     }
    },
    "outputs": [
@@ -205,7 +205,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "bbd5113c",
+   "id": "6d35a06a",
    "metadata": {},
    "source": [
     "## Curves live in `obsm` on a shared grid\n",
@@ -219,13 +219,13 @@
   {
    "cell_type": "code",
    "execution_count": 3,
-   "id": "01cc8140",
+   "id": "1055bd1c",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:09.110554Z",
-     "iopub.status.busy": "2026-08-03T03:41:09.110453Z",
-     "iopub.status.idle": "2026-08-03T03:41:09.383035Z",
-     "shell.execute_reply": "2026-08-03T03:41:09.382627Z"
+     "iopub.execute_input": "2026-08-03T04:20:09.334935Z",
+     "iopub.status.busy": "2026-08-03T04:20:09.334838Z",
+     "iopub.status.idle": "2026-08-03T04:20:09.607038Z",
+     "shell.execute_reply": "2026-08-03T04:20:09.606623Z"
     }
    },
    "outputs": [
@@ -248,7 +248,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "2e6a88d2",
+   "id": "a2e3c250",
    "metadata": {},
    "source": [
     "The block is named `'<quantity>_<level>'`, exactly like a scalar:\n",
@@ -274,13 +274,13 @@
   {
    "cell_type": "code",
    "execution_count": 4,
-   "id": "80f50951",
+   "id": "6743f68a",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:09.384044Z",
-     "iopub.status.busy": "2026-08-03T03:41:09.383777Z",
-     "iopub.status.idle": "2026-08-03T03:41:09.386382Z",
-     "shell.execute_reply": "2026-08-03T03:41:09.386051Z"
+     "iopub.execute_input": "2026-08-03T04:20:09.608114Z",
+     "iopub.status.busy": "2026-08-03T04:20:09.607849Z",
+     "iopub.status.idle": "2026-08-03T04:20:09.610466Z",
+     "shell.execute_reply": "2026-08-03T04:20:09.610145Z"
     }
    },
    "outputs": [
@@ -306,13 +306,13 @@
   {
    "cell_type": "code",
    "execution_count": 5,
-   "id": "b3a73de4",
+   "id": "e2a03b92",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:09.387095Z",
-     "iopub.status.busy": "2026-08-03T03:41:09.387013Z",
-     "iopub.status.idle": "2026-08-03T03:41:09.645714Z",
-     "shell.execute_reply": "2026-08-03T03:41:09.645286Z"
+     "iopub.execute_input": "2026-08-03T04:20:09.611182Z",
+     "iopub.status.busy": "2026-08-03T04:20:09.611100Z",
+     "iopub.status.idle": "2026-08-03T04:20:09.862490Z",
+     "shell.execute_reply": "2026-08-03T04:20:09.862124Z"
     }
    },
    "outputs": [
@@ -349,7 +349,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "9dac2660",
+   "id": "fae07a96",
    "metadata": {},
    "source": [
     "`mv.prop.rdf` is the other curve that ships, and it earns its place by doing\n",
@@ -359,13 +359,13 @@
   {
    "cell_type": "code",
    "execution_count": 6,
-   "id": "08200bd6",
+   "id": "7d78a601",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:09.646696Z",
-     "iopub.status.busy": "2026-08-03T03:41:09.646605Z",
-     "iopub.status.idle": "2026-08-03T03:41:09.807407Z",
-     "shell.execute_reply": "2026-08-03T03:41:09.806969Z"
+     "iopub.execute_input": "2026-08-03T04:20:09.863432Z",
+     "iopub.status.busy": "2026-08-03T04:20:09.863337Z",
+     "iopub.status.idle": "2026-08-03T04:20:10.022193Z",
+     "shell.execute_reply": "2026-08-03T04:20:10.021813Z"
     }
    },
    "outputs": [
@@ -404,7 +404,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "01aed8b7",
+   "id": "ce82ea09",
    "metadata": {},
    "source": [
     "Two polymorphs have the same composition, so `X` cannot tell them apart and\n",
@@ -425,13 +425,13 @@
   {
    "cell_type": "code",
    "execution_count": 7,
-   "id": "9077d84f",
+   "id": "153f8a33",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:09.808296Z",
-     "iopub.status.busy": "2026-08-03T03:41:09.808198Z",
-     "iopub.status.idle": "2026-08-03T03:41:09.812538Z",
-     "shell.execute_reply": "2026-08-03T03:41:09.812185Z"
+     "iopub.execute_input": "2026-08-03T04:20:10.023036Z",
+     "iopub.status.busy": "2026-08-03T04:20:10.022945Z",
+     "iopub.status.idle": "2026-08-03T04:20:10.027341Z",
+     "shell.execute_reply": "2026-08-03T04:20:10.026987Z"
     }
    },
    "outputs": [
@@ -454,13 +454,13 @@
   {
    "cell_type": "code",
    "execution_count": 8,
-   "id": "7833e312",
+   "id": "e13132eb",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:09.813311Z",
-     "iopub.status.busy": "2026-08-03T03:41:09.813221Z",
-     "iopub.status.idle": "2026-08-03T03:41:09.819839Z",
-     "shell.execute_reply": "2026-08-03T03:41:09.819488Z"
+     "iopub.execute_input": "2026-08-03T04:20:10.028090Z",
+     "iopub.status.busy": "2026-08-03T04:20:10.028003Z",
+     "iopub.status.idle": "2026-08-03T04:20:10.034530Z",
+     "shell.execute_reply": "2026-08-03T04:20:10.034209Z"
     }
    },
    "outputs": [
@@ -488,13 +488,13 @@
   {
    "cell_type": "code",
    "execution_count": 9,
-   "id": "263d5fd1",
+   "id": "fbd5b83f",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:09.820577Z",
-     "iopub.status.busy": "2026-08-03T03:41:09.820485Z",
-     "iopub.status.idle": "2026-08-03T03:41:09.825112Z",
-     "shell.execute_reply": "2026-08-03T03:41:09.824760Z"
+     "iopub.execute_input": "2026-08-03T04:20:10.035247Z",
+     "iopub.status.busy": "2026-08-03T04:20:10.035158Z",
+     "iopub.status.idle": "2026-08-03T04:20:10.039662Z",
+     "shell.execute_reply": "2026-08-03T04:20:10.039309Z"
     }
    },
    "outputs": [
@@ -609,7 +609,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "af76a5ba",
+   "id": "c81bee21",
    "metadata": {},
    "source": [
     "One row per atom, with `obs['material']` pointing back at the parent. Per-atom\n",
@@ -619,13 +619,13 @@
   {
    "cell_type": "code",
    "execution_count": 10,
-   "id": "02b9ccdf",
+   "id": "1c2f69a6",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:09.825831Z",
-     "iopub.status.busy": "2026-08-03T03:41:09.825751Z",
-     "iopub.status.idle": "2026-08-03T03:41:09.877140Z",
-     "shell.execute_reply": "2026-08-03T03:41:09.876599Z"
+     "iopub.execute_input": "2026-08-03T04:20:10.040414Z",
+     "iopub.status.busy": "2026-08-03T04:20:10.040327Z",
+     "iopub.status.idle": "2026-08-03T04:20:10.090804Z",
+     "shell.execute_reply": "2026-08-03T04:20:10.090441Z"
     }
    },
    "outputs": [
@@ -649,13 +649,13 @@
   {
    "cell_type": "code",
    "execution_count": 11,
-   "id": "c4e564e6",
+   "id": "9b5de66b",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:09.878040Z",
-     "iopub.status.busy": "2026-08-03T03:41:09.877944Z",
-     "iopub.status.idle": "2026-08-03T03:41:09.883132Z",
-     "shell.execute_reply": "2026-08-03T03:41:09.882784Z"
+     "iopub.execute_input": "2026-08-03T04:20:10.091590Z",
+     "iopub.status.busy": "2026-08-03T04:20:10.091500Z",
+     "iopub.status.idle": "2026-08-03T04:20:10.096406Z",
+     "shell.execute_reply": "2026-08-03T04:20:10.096057Z"
     }
    },
    "outputs": [
@@ -762,13 +762,13 @@
   {
    "cell_type": "code",
    "execution_count": 12,
-   "id": "434a46a9",
+   "id": "ae8af6e1",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:09.883916Z",
-     "iopub.status.busy": "2026-08-03T03:41:09.883835Z",
-     "iopub.status.idle": "2026-08-03T03:41:09.977087Z",
-     "shell.execute_reply": "2026-08-03T03:41:09.976691Z"
+     "iopub.execute_input": "2026-08-03T04:20:10.097134Z",
+     "iopub.status.busy": "2026-08-03T04:20:10.097045Z",
+     "iopub.status.idle": "2026-08-03T04:20:10.189162Z",
+     "shell.execute_reply": "2026-08-03T04:20:10.188786Z"
     }
    },
    "outputs": [
@@ -808,7 +808,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "24ea79ca",
+   "id": "bd3ad8e8",
    "metadata": {},
    "source": [
     "One point per atom says which atoms are unrelaxed. The other question is what\n",
@@ -820,13 +820,13 @@
   {
    "cell_type": "code",
    "execution_count": 13,
-   "id": "1ab4ceb1",
+   "id": "c5202fb3",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:09.977921Z",
-     "iopub.status.busy": "2026-08-03T03:41:09.977830Z",
-     "iopub.status.idle": "2026-08-03T03:41:10.160392Z",
-     "shell.execute_reply": "2026-08-03T03:41:10.159994Z"
+     "iopub.execute_input": "2026-08-03T04:20:10.189953Z",
+     "iopub.status.busy": "2026-08-03T04:20:10.189867Z",
+     "iopub.status.idle": "2026-08-03T04:20:10.370745Z",
+     "shell.execute_reply": "2026-08-03T04:20:10.370419Z"
     }
    },
    "outputs": [
@@ -864,7 +864,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "bc1c5d5c",
+   "id": "179d5e55",
    "metadata": {},
    "source": [
     "Shared bins across the elements, which is the only way the two are being\n",
@@ -875,7 +875,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "aacf466e",
+   "id": "ce66d6f1",
    "metadata": {},
    "source": [
     "Twenty-six points where the material axis has room for seven — which is the\n",
@@ -900,13 +900,13 @@
   {
    "cell_type": "code",
    "execution_count": 14,
-   "id": "45cedb80",
+   "id": "ce003cc1",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:10.161224Z",
-     "iopub.status.busy": "2026-08-03T03:41:10.161136Z",
-     "iopub.status.idle": "2026-08-03T03:41:10.166060Z",
-     "shell.execute_reply": "2026-08-03T03:41:10.165720Z"
+     "iopub.execute_input": "2026-08-03T04:20:10.371902Z",
+     "iopub.status.busy": "2026-08-03T04:20:10.371811Z",
+     "iopub.status.idle": "2026-08-03T04:20:10.376874Z",
+     "shell.execute_reply": "2026-08-03T04:20:10.376533Z"
     }
    },
    "outputs": [
@@ -999,7 +999,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "2357bf7b",
+   "id": "d1b16c91",
    "metadata": {},
    "source": [
     "The largest force in each cell, on the material axis, where a screen can reach\n",
@@ -1010,13 +1010,13 @@
   {
    "cell_type": "code",
    "execution_count": 15,
-   "id": "4cdbd093",
+   "id": "0b2ef1be",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:10.166748Z",
-     "iopub.status.busy": "2026-08-03T03:41:10.166667Z",
-     "iopub.status.idle": "2026-08-03T03:41:10.171460Z",
-     "shell.execute_reply": "2026-08-03T03:41:10.171122Z"
+     "iopub.execute_input": "2026-08-03T04:20:10.377634Z",
+     "iopub.status.busy": "2026-08-03T04:20:10.377549Z",
+     "iopub.status.idle": "2026-08-03T04:20:10.382443Z",
+     "shell.execute_reply": "2026-08-03T04:20:10.382157Z"
     }
    },
    "outputs": [
@@ -1116,7 +1116,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "9a94aa0b",
+   "id": "709e81f6",
    "metadata": {},
    "source": [
     "The detail stays on the sites object where it can still be inspected; the\n",
@@ -1132,13 +1132,13 @@
   {
    "cell_type": "code",
    "execution_count": 16,
-   "id": "5d7df553",
+   "id": "b609fca8",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:10.172126Z",
-     "iopub.status.busy": "2026-08-03T03:41:10.172048Z",
-     "iopub.status.idle": "2026-08-03T03:41:10.182856Z",
-     "shell.execute_reply": "2026-08-03T03:41:10.182516Z"
+     "iopub.execute_input": "2026-08-03T04:20:10.383202Z",
+     "iopub.status.busy": "2026-08-03T04:20:10.383123Z",
+     "iopub.status.idle": "2026-08-03T04:20:10.393967Z",
+     "shell.execute_reply": "2026-08-03T04:20:10.393640Z"
     }
    },
    "outputs": [
@@ -1222,7 +1222,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "18d7d01e",
+   "id": "f5675b83",
    "metadata": {},
    "source": [
     "That is `rank_genes_groups` answering \"which elements sit in the highest-force\n",
@@ -1234,13 +1234,13 @@
   {
    "cell_type": "code",
    "execution_count": 17,
-   "id": "11d84fd1",
+   "id": "cf49f50b",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:10.183544Z",
-     "iopub.status.busy": "2026-08-03T03:41:10.183464Z",
-     "iopub.status.idle": "2026-08-03T03:41:10.211109Z",
-     "shell.execute_reply": "2026-08-03T03:41:10.210753Z"
+     "iopub.execute_input": "2026-08-03T04:20:10.394712Z",
+     "iopub.status.busy": "2026-08-03T04:20:10.394632Z",
+     "iopub.status.idle": "2026-08-03T04:20:10.422373Z",
+     "shell.execute_reply": "2026-08-03T04:20:10.422015Z"
     }
    },
    "outputs": [
@@ -1295,7 +1295,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "27adc043",
+   "id": "5a05ceb2",
    "metadata": {},
    "source": [
     "Optional throughout. matverse's operations take `AnnData`, and the sites object\n",
@@ -1306,13 +1306,13 @@
   {
    "cell_type": "code",
    "execution_count": 18,
-   "id": "94b4bca2",
+   "id": "fc05fdf2",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:10.211897Z",
-     "iopub.status.busy": "2026-08-03T03:41:10.211813Z",
-     "iopub.status.idle": "2026-08-03T03:41:10.512761Z",
-     "shell.execute_reply": "2026-08-03T03:41:10.512340Z"
+     "iopub.execute_input": "2026-08-03T04:20:10.423121Z",
+     "iopub.status.busy": "2026-08-03T04:20:10.423032Z",
+     "iopub.status.idle": "2026-08-03T04:20:10.720308Z",
+     "shell.execute_reply": "2026-08-03T04:20:10.719962Z"
     }
    },
    "outputs": [
@@ -1421,7 +1421,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "d69545ab",
+   "id": "0a33b3bc",
    "metadata": {},
    "source": [
     "A TEM pattern is spots on a plane, and a plane of spots does not compare across\n",
@@ -1445,7 +1445,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "5d390270",
+   "id": "a3dd5e82",
    "metadata": {},
    "source": [
     "## A result computed somewhere else\n",
@@ -1474,13 +1474,13 @@
   {
    "cell_type": "code",
    "execution_count": 19,
-   "id": "017d3756",
+   "id": "b6d6897c",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:10.513633Z",
-     "iopub.status.busy": "2026-08-03T03:41:10.513547Z",
-     "iopub.status.idle": "2026-08-03T03:41:10.526973Z",
-     "shell.execute_reply": "2026-08-03T03:41:10.526606Z"
+     "iopub.execute_input": "2026-08-03T04:20:10.721299Z",
+     "iopub.status.busy": "2026-08-03T04:20:10.721210Z",
+     "iopub.status.idle": "2026-08-03T04:20:10.734607Z",
+     "shell.execute_reply": "2026-08-03T04:20:10.734248Z"
     }
    },
    "outputs": [
@@ -1589,7 +1589,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c4bbddcc",
+   "id": "eac6cc04",
    "metadata": {},
    "source": [
     "`sigma_iso` is 30, the trace over three. `zeta` is 30, which is\n",
@@ -1611,13 +1611,13 @@
   {
    "cell_type": "code",
    "execution_count": 20,
-   "id": "69e81671",
+   "id": "792698cb",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:10.527731Z",
-     "iopub.status.busy": "2026-08-03T03:41:10.527646Z",
-     "iopub.status.idle": "2026-08-03T03:41:10.543945Z",
-     "shell.execute_reply": "2026-08-03T03:41:10.543573Z"
+     "iopub.execute_input": "2026-08-03T04:20:10.735407Z",
+     "iopub.status.busy": "2026-08-03T04:20:10.735322Z",
+     "iopub.status.idle": "2026-08-03T04:20:10.751840Z",
+     "shell.execute_reply": "2026-08-03T04:20:10.751492Z"
     }
    },
    "outputs": [
@@ -1712,7 +1712,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "4607b6db",
+   "id": "25daec19",
    "metadata": {},
    "source": [
     "The coupling constant is the only one of the three that needs to know which\n",
@@ -1729,13 +1729,13 @@
   {
    "cell_type": "code",
    "execution_count": 21,
-   "id": "a8a8e8a1",
+   "id": "d0fd47ce",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:10.544757Z",
-     "iopub.status.busy": "2026-08-03T03:41:10.544618Z",
-     "iopub.status.idle": "2026-08-03T03:41:10.572029Z",
-     "shell.execute_reply": "2026-08-03T03:41:10.571592Z"
+     "iopub.execute_input": "2026-08-03T04:20:10.752595Z",
+     "iopub.status.busy": "2026-08-03T04:20:10.752509Z",
+     "iopub.status.idle": "2026-08-03T04:20:10.779928Z",
+     "shell.execute_reply": "2026-08-03T04:20:10.779560Z"
     }
    },
    "outputs": [
@@ -1806,7 +1806,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "efdaee2a",
+   "id": "92cb50a9",
    "metadata": {},
    "source": [
     "**2.30 pC/N**, recovered from the tensor without being told where to look. For\n",
@@ -1823,13 +1823,13 @@
   {
    "cell_type": "code",
    "execution_count": 22,
-   "id": "ca214aab",
+   "id": "9aac2a70",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:10.572951Z",
-     "iopub.status.busy": "2026-08-03T03:41:10.572802Z",
-     "iopub.status.idle": "2026-08-03T03:41:10.634666Z",
-     "shell.execute_reply": "2026-08-03T03:41:10.634252Z"
+     "iopub.execute_input": "2026-08-03T04:20:10.780672Z",
+     "iopub.status.busy": "2026-08-03T04:20:10.780586Z",
+     "iopub.status.idle": "2026-08-03T04:20:10.841973Z",
+     "shell.execute_reply": "2026-08-03T04:20:10.841547Z"
     }
    },
    "outputs": [
@@ -1854,7 +1854,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "ce5d8a33",
+   "id": "f557d02d",
    "metadata": {},
    "source": [
     "`False` — and a non-zero piezoelectric tensor on an fcc metal is an error in the\n",
@@ -1872,13 +1872,13 @@
   {
    "cell_type": "code",
    "execution_count": 23,
-   "id": "b86c1bc3",
+   "id": "8f44bdf5",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:10.635495Z",
-     "iopub.status.busy": "2026-08-03T03:41:10.635405Z",
-     "iopub.status.idle": "2026-08-03T03:41:10.639352Z",
-     "shell.execute_reply": "2026-08-03T03:41:10.638981Z"
+     "iopub.execute_input": "2026-08-03T04:20:10.842806Z",
+     "iopub.status.busy": "2026-08-03T04:20:10.842710Z",
+     "iopub.status.idle": "2026-08-03T04:20:10.846932Z",
+     "shell.execute_reply": "2026-08-03T04:20:10.846560Z"
     }
    },
    "outputs": [
@@ -1912,13 +1912,13 @@
   {
    "cell_type": "code",
    "execution_count": 24,
-   "id": "513e5ee3",
+   "id": "a6792631",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:10.640069Z",
-     "iopub.status.busy": "2026-08-03T03:41:10.639987Z",
-     "iopub.status.idle": "2026-08-03T03:41:10.788744Z",
-     "shell.execute_reply": "2026-08-03T03:41:10.788321Z"
+     "iopub.execute_input": "2026-08-03T04:20:10.847685Z",
+     "iopub.status.busy": "2026-08-03T04:20:10.847597Z",
+     "iopub.status.idle": "2026-08-03T04:20:10.994887Z",
+     "shell.execute_reply": "2026-08-03T04:20:10.994494Z"
     }
    },
    "outputs": [
@@ -2019,7 +2019,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "22c94a00",
+   "id": "6713f7e1",
    "metadata": {},
    "source": [
     "Read the first three rows against the last four.\n",
@@ -2050,13 +2050,13 @@
   {
    "cell_type": "code",
    "execution_count": 25,
-   "id": "3be6d9dd",
+   "id": "8caad087",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:10.789638Z",
-     "iopub.status.busy": "2026-08-03T03:41:10.789507Z",
-     "iopub.status.idle": "2026-08-03T03:41:10.893783Z",
-     "shell.execute_reply": "2026-08-03T03:41:10.893332Z"
+     "iopub.execute_input": "2026-08-03T04:20:10.995720Z",
+     "iopub.status.busy": "2026-08-03T04:20:10.995626Z",
+     "iopub.status.idle": "2026-08-03T04:20:11.096000Z",
+     "shell.execute_reply": "2026-08-03T04:20:11.095628Z"
     }
    },
    "outputs": [
@@ -2131,7 +2131,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "99bb42ef",
+   "id": "4d6f2008",
    "metadata": {},
    "source": [
     "That is the penalty silicon pays, and the reason a direct-gap absorber a tenth\n",
@@ -2147,13 +2147,13 @@
   {
    "cell_type": "code",
    "execution_count": 26,
-   "id": "828e21ad",
+   "id": "b28d74b2",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:10.894666Z",
-     "iopub.status.busy": "2026-08-03T03:41:10.894578Z",
-     "iopub.status.idle": "2026-08-03T03:41:10.919941Z",
-     "shell.execute_reply": "2026-08-03T03:41:10.919551Z"
+     "iopub.execute_input": "2026-08-03T04:20:11.096845Z",
+     "iopub.status.busy": "2026-08-03T04:20:11.096757Z",
+     "iopub.status.idle": "2026-08-03T04:20:11.121919Z",
+     "shell.execute_reply": "2026-08-03T04:20:11.121497Z"
     }
    },
    "outputs": [
@@ -2260,7 +2260,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "14cc104b",
+   "id": "310e327c",
    "metadata": {},
    "source": [
     "Three numbers, three levels, one table, and nobody had to decide which one is\n",
@@ -2271,13 +2271,13 @@
   {
    "cell_type": "code",
    "execution_count": 27,
-   "id": "2b9db925",
+   "id": "99a0a8c7",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:10.920757Z",
-     "iopub.status.busy": "2026-08-03T03:41:10.920672Z",
-     "iopub.status.idle": "2026-08-03T03:41:10.922886Z",
-     "shell.execute_reply": "2026-08-03T03:41:10.922532Z"
+     "iopub.execute_input": "2026-08-03T04:20:11.122824Z",
+     "iopub.status.busy": "2026-08-03T04:20:11.122735Z",
+     "iopub.status.idle": "2026-08-03T04:20:11.124881Z",
+     "shell.execute_reply": "2026-08-03T04:20:11.124601Z"
     }
    },
    "outputs": [
@@ -2305,13 +2305,13 @@
   {
    "cell_type": "code",
    "execution_count": 28,
-   "id": "694c3959",
+   "id": "934b9561",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:10.923864Z",
-     "iopub.status.busy": "2026-08-03T03:41:10.923779Z",
-     "iopub.status.idle": "2026-08-03T03:41:11.019967Z",
-     "shell.execute_reply": "2026-08-03T03:41:11.019551Z"
+     "iopub.execute_input": "2026-08-03T04:20:11.125771Z",
+     "iopub.status.busy": "2026-08-03T04:20:11.125627Z",
+     "iopub.status.idle": "2026-08-03T04:20:11.221738Z",
+     "shell.execute_reply": "2026-08-03T04:20:11.221328Z"
     }
    },
    "outputs": [
@@ -2337,7 +2337,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "b0bdeb30",
+   "id": "50d63aba",
    "metadata": {},
    "source": [
     "`mv.pl.parity` annotates the error and — the useful bit — prints a warning on\n",
@@ -2354,13 +2354,13 @@
   {
    "cell_type": "code",
    "execution_count": 29,
-   "id": "c84ea74f",
+   "id": "94e7a813",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:11.020860Z",
-     "iopub.status.busy": "2026-08-03T03:41:11.020710Z",
-     "iopub.status.idle": "2026-08-03T03:41:11.027259Z",
-     "shell.execute_reply": "2026-08-03T03:41:11.026909Z"
+     "iopub.execute_input": "2026-08-03T04:20:11.222555Z",
+     "iopub.status.busy": "2026-08-03T04:20:11.222463Z",
+     "iopub.status.idle": "2026-08-03T04:20:11.228990Z",
+     "shell.execute_reply": "2026-08-03T04:20:11.228598Z"
     }
    },
    "outputs": [
@@ -2467,20 +2467,20 @@
   {
    "cell_type": "code",
    "execution_count": 30,
-   "id": "2995273a",
+   "id": "b4a60264",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:11.027990Z",
-     "iopub.status.busy": "2026-08-03T03:41:11.027910Z",
-     "iopub.status.idle": "2026-08-03T03:41:11.172248Z",
-     "shell.execute_reply": "2026-08-03T03:41:11.171890Z"
+     "iopub.execute_input": "2026-08-03T04:20:11.230366Z",
+     "iopub.status.busy": "2026-08-03T04:20:11.230267Z",
+     "iopub.status.idle": "2026-08-03T04:20:11.376049Z",
+     "shell.execute_reply": "2026-08-03T04:20:11.375587Z"
     }
    },
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "<matplotlib.legend.Legend at 0x7f8ff0e22510>"
+       "<matplotlib.legend.Legend at 0x7f9eb2fcacc0>"
       ]
      },
      "execution_count": 30,
@@ -2516,7 +2516,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "e19eb32b",
+   "id": "4e831074",
    "metadata": {},
    "source": [
     "Both patterns are baseline-shifted and unit-normalised before the dot product,\n",
@@ -2527,13 +2527,13 @@
   {
    "cell_type": "code",
    "execution_count": 31,
-   "id": "88c3fb79",
+   "id": "9372f911",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:11.173110Z",
-     "iopub.status.busy": "2026-08-03T03:41:11.173022Z",
-     "iopub.status.idle": "2026-08-03T03:41:11.175290Z",
-     "shell.execute_reply": "2026-08-03T03:41:11.174967Z"
+     "iopub.execute_input": "2026-08-03T04:20:11.377093Z",
+     "iopub.status.busy": "2026-08-03T04:20:11.376926Z",
+     "iopub.status.idle": "2026-08-03T04:20:11.379370Z",
+     "shell.execute_reply": "2026-08-03T04:20:11.378993Z"
     }
    },
    "outputs": [
@@ -2554,7 +2554,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "86883560",
+   "id": "fba1cc38",
    "metadata": {},
    "source": [
     "```{warning}\n",
@@ -2573,13 +2573,13 @@
   {
    "cell_type": "code",
    "execution_count": 32,
-   "id": "2c2228a1",
+   "id": "00d49bff",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:11.175964Z",
-     "iopub.status.busy": "2026-08-03T03:41:11.175884Z",
-     "iopub.status.idle": "2026-08-03T03:41:11.182691Z",
-     "shell.execute_reply": "2026-08-03T03:41:11.182335Z"
+     "iopub.execute_input": "2026-08-03T04:20:11.380191Z",
+     "iopub.status.busy": "2026-08-03T04:20:11.380057Z",
+     "iopub.status.idle": "2026-08-03T04:20:11.387039Z",
+     "shell.execute_reply": "2026-08-03T04:20:11.386678Z"
     }
    },
    "outputs": [
@@ -2688,7 +2688,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "071cfe59",
+   "id": "5e119c19",
    "metadata": {},
    "source": [
     "Measurements are resampled onto the existing grid, because two curves on\n",
@@ -2719,13 +2719,13 @@
   {
    "cell_type": "code",
    "execution_count": 33,
-   "id": "de8a4a5e",
+   "id": "3c95c646",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:11.183436Z",
-     "iopub.status.busy": "2026-08-03T03:41:11.183353Z",
-     "iopub.status.idle": "2026-08-03T03:41:11.240540Z",
-     "shell.execute_reply": "2026-08-03T03:41:11.240178Z"
+     "iopub.execute_input": "2026-08-03T04:20:11.387798Z",
+     "iopub.status.busy": "2026-08-03T04:20:11.387715Z",
+     "iopub.status.idle": "2026-08-03T04:20:11.444991Z",
+     "shell.execute_reply": "2026-08-03T04:20:11.444135Z"
     }
    },
    "outputs": [
@@ -2888,13 +2888,13 @@
   {
    "cell_type": "code",
    "execution_count": 34,
-   "id": "66cdc8a7",
+   "id": "b1fad6c2",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:11.241375Z",
-     "iopub.status.busy": "2026-08-03T03:41:11.241285Z",
-     "iopub.status.idle": "2026-08-03T03:41:11.245050Z",
-     "shell.execute_reply": "2026-08-03T03:41:11.244636Z"
+     "iopub.execute_input": "2026-08-03T04:20:11.445854Z",
+     "iopub.status.busy": "2026-08-03T04:20:11.445763Z",
+     "iopub.status.idle": "2026-08-03T04:20:11.453763Z",
+     "shell.execute_reply": "2026-08-03T04:20:11.453390Z"
     }
    },
    "outputs": [
@@ -2922,7 +2922,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "7a3e9cff",
+   "id": "6cd03d77",
    "metadata": {},
    "source": [
     "The fitted offsets should recover the ones put in — 0.10, −0.06 and 0.03:"
@@ -2931,13 +2931,13 @@
   {
    "cell_type": "code",
    "execution_count": 35,
-   "id": "35f66067",
+   "id": "ccbf0790",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:11.245757Z",
-     "iopub.status.busy": "2026-08-03T03:41:11.245674Z",
-     "iopub.status.idle": "2026-08-03T03:41:11.248371Z",
-     "shell.execute_reply": "2026-08-03T03:41:11.248047Z"
+     "iopub.execute_input": "2026-08-03T04:20:11.454549Z",
+     "iopub.status.busy": "2026-08-03T04:20:11.454459Z",
+     "iopub.status.idle": "2026-08-03T04:20:11.457449Z",
+     "shell.execute_reply": "2026-08-03T04:20:11.457114Z"
     }
    },
    "outputs": [
@@ -2964,13 +2964,13 @@
   {
    "cell_type": "code",
    "execution_count": 36,
-   "id": "64dcbc19",
+   "id": "0502e5ad",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:11.249047Z",
-     "iopub.status.busy": "2026-08-03T03:41:11.248967Z",
-     "iopub.status.idle": "2026-08-03T03:41:11.421033Z",
-     "shell.execute_reply": "2026-08-03T03:41:11.420580Z"
+     "iopub.execute_input": "2026-08-03T04:20:11.458181Z",
+     "iopub.status.busy": "2026-08-03T04:20:11.458097Z",
+     "iopub.status.idle": "2026-08-03T04:20:11.638708Z",
+     "shell.execute_reply": "2026-08-03T04:20:11.638229Z"
     }
    },
    "outputs": [
@@ -3007,7 +3007,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c025269b",
+   "id": "4774c328",
    "metadata": {},
    "source": [
     "Same materials, two databases, plotted against each other. Before, they scatter\n",
@@ -3036,13 +3036,13 @@
   {
    "cell_type": "code",
    "execution_count": 37,
-   "id": "cadef1d9",
+   "id": "8fb0f829",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:11.421883Z",
-     "iopub.status.busy": "2026-08-03T03:41:11.421788Z",
-     "iopub.status.idle": "2026-08-03T03:41:11.437727Z",
-     "shell.execute_reply": "2026-08-03T03:41:11.437361Z"
+     "iopub.execute_input": "2026-08-03T04:20:11.639732Z",
+     "iopub.status.busy": "2026-08-03T04:20:11.639625Z",
+     "iopub.status.idle": "2026-08-03T04:20:11.658501Z",
+     "shell.execute_reply": "2026-08-03T04:20:11.658095Z"
     }
    },
    "outputs": [
@@ -3152,13 +3152,13 @@
   {
    "cell_type": "code",
    "execution_count": 38,
-   "id": "4db799a8",
+   "id": "97fe2921",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:11.438492Z",
-     "iopub.status.busy": "2026-08-03T03:41:11.438405Z",
-     "iopub.status.idle": "2026-08-03T03:41:11.444085Z",
-     "shell.execute_reply": "2026-08-03T03:41:11.443719Z"
+     "iopub.execute_input": "2026-08-03T04:20:11.659334Z",
+     "iopub.status.busy": "2026-08-03T04:20:11.659247Z",
+     "iopub.status.idle": "2026-08-03T04:20:11.665427Z",
+     "shell.execute_reply": "2026-08-03T04:20:11.665098Z"
     }
    },
    "outputs": [
@@ -3186,7 +3186,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "69bca087",
+   "id": "92b7f96b",
    "metadata": {},
    "source": [
     "Validity, uniqueness, novelty and stability use LeMat-GenBench's definitions\n",
@@ -3196,13 +3196,13 @@
   {
    "cell_type": "code",
    "execution_count": 39,
-   "id": "2cefa811",
+   "id": "288db3db",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:11.444817Z",
-     "iopub.status.busy": "2026-08-03T03:41:11.444734Z",
-     "iopub.status.idle": "2026-08-03T03:41:11.446836Z",
-     "shell.execute_reply": "2026-08-03T03:41:11.446537Z"
+     "iopub.execute_input": "2026-08-03T04:20:11.666485Z",
+     "iopub.status.busy": "2026-08-03T04:20:11.666350Z",
+     "iopub.status.idle": "2026-08-03T04:20:11.668549Z",
+     "shell.execute_reply": "2026-08-03T04:20:11.668252Z"
     }
    },
    "outputs": [
@@ -3233,7 +3233,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "936722a7",
+   "id": "c2743f6d",
    "metadata": {},
    "source": [
     "That matters more than it looks. Until those definitions were pinned, the same\n",
@@ -3251,13 +3251,13 @@
   {
    "cell_type": "code",
    "execution_count": 40,
-   "id": "9870dbe2",
+   "id": "ab4e22ef",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:11.447499Z",
-     "iopub.status.busy": "2026-08-03T03:41:11.447419Z",
-     "iopub.status.idle": "2026-08-03T03:41:11.449428Z",
-     "shell.execute_reply": "2026-08-03T03:41:11.449109Z"
+     "iopub.execute_input": "2026-08-03T04:20:11.669269Z",
+     "iopub.status.busy": "2026-08-03T04:20:11.669184Z",
+     "iopub.status.idle": "2026-08-03T04:20:11.671152Z",
+     "shell.execute_reply": "2026-08-03T04:20:11.670836Z"
     }
    },
    "outputs": [
@@ -3278,7 +3278,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "ee46af10",
+   "id": "bb882332",
    "metadata": {},
    "source": [
     "Novelty means \"absent from the reference set you named\", which is a weaker claim\n",
@@ -3302,13 +3302,13 @@
   {
    "cell_type": "code",
    "execution_count": 41,
-   "id": "cf85c9f2",
+   "id": "4f2c6aa8",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:11.450092Z",
-     "iopub.status.busy": "2026-08-03T03:41:11.450019Z",
-     "iopub.status.idle": "2026-08-03T03:41:13.309846Z",
-     "shell.execute_reply": "2026-08-03T03:41:13.309366Z"
+     "iopub.execute_input": "2026-08-03T04:20:11.671875Z",
+     "iopub.status.busy": "2026-08-03T04:20:11.671795Z",
+     "iopub.status.idle": "2026-08-03T04:20:13.649127Z",
+     "shell.execute_reply": "2026-08-03T04:20:13.648610Z"
     }
    },
    "outputs": [
@@ -3422,7 +3422,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "f11a73cb",
+   "id": "22479b95",
    "metadata": {},
    "source": [
     "From LiFePO₄ it reaches **LiVPO₄** and **LiTiPO₄** — both real olivine\n",
@@ -3439,13 +3439,13 @@
   {
    "cell_type": "code",
    "execution_count": 42,
-   "id": "d993c69c",
+   "id": "9665ecfe",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:13.310851Z",
-     "iopub.status.busy": "2026-08-03T03:41:13.310693Z",
-     "iopub.status.idle": "2026-08-03T03:41:13.969708Z",
-     "shell.execute_reply": "2026-08-03T03:41:13.969272Z"
+     "iopub.execute_input": "2026-08-03T04:20:13.650347Z",
+     "iopub.status.busy": "2026-08-03T04:20:13.650223Z",
+     "iopub.status.idle": "2026-08-03T04:20:14.331390Z",
+     "shell.execute_reply": "2026-08-03T04:20:14.330908Z"
     }
    },
    "outputs": [
@@ -3508,7 +3508,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "52ec4fca",
+   "id": "0e8a83d1",
    "metadata": {},
    "source": [
     "Fluorine comes out as the n-type choice, which is the doping strategy LiFePO₄ is\n",
@@ -3525,13 +3525,13 @@
   {
    "cell_type": "code",
    "execution_count": 43,
-   "id": "89f47368",
+   "id": "de88b23b",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:13.970596Z",
-     "iopub.status.busy": "2026-08-03T03:41:13.970504Z",
-     "iopub.status.idle": "2026-08-03T03:41:14.082992Z",
-     "shell.execute_reply": "2026-08-03T03:41:14.082595Z"
+     "iopub.execute_input": "2026-08-03T04:20:14.332428Z",
+     "iopub.status.busy": "2026-08-03T04:20:14.332330Z",
+     "iopub.status.idle": "2026-08-03T04:20:14.643993Z",
+     "shell.execute_reply": "2026-08-03T04:20:14.643596Z"
     }
    },
    "outputs": [
@@ -3639,7 +3639,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "fbfc4d18",
+   "id": "8dc619de",
    "metadata": {},
    "source": [
     "No calculator involved — the prediction comes from tabulated bond lengths — and\n",
@@ -3657,13 +3657,13 @@
   {
    "cell_type": "code",
    "execution_count": 44,
-   "id": "5f426ff5",
+   "id": "dc2994f5",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:14.083795Z",
-     "iopub.status.busy": "2026-08-03T03:41:14.083708Z",
-     "iopub.status.idle": "2026-08-03T03:41:15.013290Z",
-     "shell.execute_reply": "2026-08-03T03:41:15.012870Z"
+     "iopub.execute_input": "2026-08-03T04:20:14.644845Z",
+     "iopub.status.busy": "2026-08-03T04:20:14.644757Z",
+     "iopub.status.idle": "2026-08-03T04:20:15.446637Z",
+     "shell.execute_reply": "2026-08-03T04:20:15.446017Z"
     }
    },
    "outputs": [
@@ -3725,7 +3725,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c5537f90",
+   "id": "5d813216",
    "metadata": {},
    "source": [
     "From LiFePO₄ alone it builds **NaMnPO₄** — a real sodium-ion cathode — because\n",
@@ -3750,7 +3750,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "0a897422",
+   "id": "58d896ce",
    "metadata": {},
    "source": [
     "## Why a material is piezoelectric, not just how much\n",
@@ -3768,13 +3768,13 @@
   {
    "cell_type": "code",
    "execution_count": 45,
-   "id": "f999391a",
+   "id": "5a8a16b6",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:15.014237Z",
-     "iopub.status.busy": "2026-08-03T03:41:15.014084Z",
-     "iopub.status.idle": "2026-08-03T03:41:15.066839Z",
-     "shell.execute_reply": "2026-08-03T03:41:15.066489Z"
+     "iopub.execute_input": "2026-08-03T04:20:15.448006Z",
+     "iopub.status.busy": "2026-08-03T04:20:15.447886Z",
+     "iopub.status.idle": "2026-08-03T04:20:15.511251Z",
+     "shell.execute_reply": "2026-08-03T04:20:15.510874Z"
     }
    },
    "outputs": [
@@ -3857,7 +3857,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "4ff1cf62",
+   "id": "bd6db5db",
    "metadata": {},
    "source": [
     "Doubling the Born charges doubles the response. Doubling the force constants\n",
@@ -3881,7 +3881,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "bb2697d3",
+   "id": "c293fc5e",
    "metadata": {},
    "source": [
     "## The polarization that is not a number\n",
@@ -3903,13 +3903,13 @@
   {
    "cell_type": "code",
    "execution_count": 46,
-   "id": "ab5e574d",
+   "id": "3925d2b1",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:15.067781Z",
-     "iopub.status.busy": "2026-08-03T03:41:15.067636Z",
-     "iopub.status.idle": "2026-08-03T03:41:15.075709Z",
-     "shell.execute_reply": "2026-08-03T03:41:15.075346Z"
+     "iopub.execute_input": "2026-08-03T04:20:15.512340Z",
+     "iopub.status.busy": "2026-08-03T04:20:15.512184Z",
+     "iopub.status.idle": "2026-08-03T04:20:15.521111Z",
+     "shell.execute_reply": "2026-08-03T04:20:15.520732Z"
     }
    },
    "outputs": [
@@ -3943,7 +3943,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "a2765cc7",
+   "id": "7fc40745",
    "metadata": {},
    "source": [
     "Nothing about that sequence looks like a smooth ferroelectric switching path.\n",
@@ -3957,13 +3957,13 @@
   {
    "cell_type": "code",
    "execution_count": 47,
-   "id": "729d46bb",
+   "id": "df8be85a",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:15.076464Z",
-     "iopub.status.busy": "2026-08-03T03:41:15.076375Z",
-     "iopub.status.idle": "2026-08-03T03:41:15.084592Z",
-     "shell.execute_reply": "2026-08-03T03:41:15.084252Z"
+     "iopub.execute_input": "2026-08-03T04:20:15.521901Z",
+     "iopub.status.busy": "2026-08-03T04:20:15.521812Z",
+     "iopub.status.idle": "2026-08-03T04:20:15.530862Z",
+     "shell.execute_reply": "2026-08-03T04:20:15.530499Z"
     }
    },
    "outputs": [
@@ -4000,7 +4000,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "af6de595",
+   "id": "31c006a6",
    "metadata": {},
    "source": [
     "The smooth path, recovered exactly, and a spontaneous polarization of\n",
@@ -4023,7 +4023,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "e9c7891a",
+   "id": "ff33a762",
    "metadata": {},
    "source": [
     "## Corrections of your own\n",
@@ -4041,13 +4041,13 @@
   {
    "cell_type": "code",
    "execution_count": 48,
-   "id": "7174a267",
+   "id": "7dcc953f",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:15.085316Z",
-     "iopub.status.busy": "2026-08-03T03:41:15.085228Z",
-     "iopub.status.idle": "2026-08-03T03:41:15.130893Z",
-     "shell.execute_reply": "2026-08-03T03:41:15.130511Z"
+     "iopub.execute_input": "2026-08-03T04:20:15.531623Z",
+     "iopub.status.busy": "2026-08-03T04:20:15.531536Z",
+     "iopub.status.idle": "2026-08-03T04:20:15.582420Z",
+     "shell.execute_reply": "2026-08-03T04:20:15.582058Z"
     }
    },
    "outputs": [
@@ -4092,7 +4092,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "6a298b1b",
+   "id": "93fcc76a",
    "metadata": {},
    "source": [
     "**−0.45 eV per oxygen, recovered to four decimals**, with an error bar beside\n",
@@ -4103,13 +4103,13 @@
   {
    "cell_type": "code",
    "execution_count": 49,
-   "id": "60995444",
+   "id": "68493c38",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:15.131664Z",
-     "iopub.status.busy": "2026-08-03T03:41:15.131577Z",
-     "iopub.status.idle": "2026-08-03T03:41:15.136422Z",
-     "shell.execute_reply": "2026-08-03T03:41:15.136085Z"
+     "iopub.execute_input": "2026-08-03T04:20:15.583254Z",
+     "iopub.status.busy": "2026-08-03T04:20:15.583158Z",
+     "iopub.status.idle": "2026-08-03T04:20:15.588296Z",
+     "shell.execute_reply": "2026-08-03T04:20:15.587951Z"
     }
    },
    "outputs": [
@@ -4181,7 +4181,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "d8d99609",
+   "id": "fd6242c4",
    "metadata": {},
    "source": [
     "```{warning}\n",
@@ -4204,7 +4204,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c943bb11",
+   "id": "977b0547",
    "metadata": {},
    "source": [
     "## A hull the laboratory built\n",
@@ -4221,13 +4221,13 @@
   {
    "cell_type": "code",
    "execution_count": 50,
-   "id": "752cd030",
+   "id": "45188284",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:15.137141Z",
-     "iopub.status.busy": "2026-08-03T03:41:15.137058Z",
-     "iopub.status.idle": "2026-08-03T03:41:15.152232Z",
-     "shell.execute_reply": "2026-08-03T03:41:15.151880Z"
+     "iopub.execute_input": "2026-08-03T04:20:15.589052Z",
+     "iopub.status.busy": "2026-08-03T04:20:15.588965Z",
+     "iopub.status.idle": "2026-08-03T04:20:15.604827Z",
+     "shell.execute_reply": "2026-08-03T04:20:15.604478Z"
     }
    },
    "outputs": [
@@ -4328,7 +4328,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c0a691ef",
+   "id": "3ca46642",
    "metadata": {},
    "source": [
     "Hematite and magnetite sit on the hull. **Wüstite sits 0.039 eV/atom above it**\n",
@@ -4357,13 +4357,13 @@
   {
    "cell_type": "code",
    "execution_count": 51,
-   "id": "fbe1761c",
+   "id": "ce4a2826",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:15.152969Z",
-     "iopub.status.busy": "2026-08-03T03:41:15.152883Z",
-     "iopub.status.idle": "2026-08-03T03:41:15.154956Z",
-     "shell.execute_reply": "2026-08-03T03:41:15.154648Z"
+     "iopub.execute_input": "2026-08-03T04:20:15.605633Z",
+     "iopub.status.busy": "2026-08-03T04:20:15.605539Z",
+     "iopub.status.idle": "2026-08-03T04:20:15.607775Z",
+     "shell.execute_reply": "2026-08-03T04:20:15.607466Z"
     }
    },
    "outputs": [
@@ -4384,7 +4384,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "f9633350",
+   "id": "64acb6b7",
    "metadata": {},
    "source": [
     "Now the comparison this was for. Run `mv.thermo.hull` at a computed level on the\n",
diff --git a/matverse_guide/docs/tutorials/chemical_space.ipynb b/matverse_guide/docs/tutorials/chemical_space.ipynb
index 4fcc756..d7162aa 100644
--- a/matverse_guide/docs/tutorials/chemical_space.ipynb
+++ b/matverse_guide/docs/tutorials/chemical_space.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "b4074e79",
+   "id": "790b4d4f",
    "metadata": {},
    "source": [
     "# Chemical space\n",
@@ -19,13 +19,13 @@
   {
    "cell_type": "code",
    "execution_count": 1,
-   "id": "17790e7f",
+   "id": "29c1701c",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:58.746624Z",
-     "iopub.status.busy": "2026-08-03T03:40:58.746545Z",
-     "iopub.status.idle": "2026-08-03T03:41:01.881224Z",
-     "shell.execute_reply": "2026-08-03T03:41:01.880756Z"
+     "iopub.execute_input": "2026-08-03T04:19:58.590948Z",
+     "iopub.status.busy": "2026-08-03T04:19:58.590873Z",
+     "iopub.status.idle": "2026-08-03T04:20:01.871236Z",
+     "shell.execute_reply": "2026-08-03T04:20:01.870665Z"
     }
    },
    "outputs": [
@@ -56,7 +56,7 @@
       " / / / / / / /_/ / /_ | |/ /  __/ /  (__  )  __/\n",
       "/_/ /_/ /_/\\__,_/\\__/ |___/\\___/_/  /____/\\___/\n",
       "\n",
-      "🔖 Version: 0.1.71   🧮 Functions: 211   📚 Tutorials: https://matverse.readthedocs.io/\n",
+      "🔖 Version: 0.1.71   🧮 Functions: 212   📚 Tutorials: https://matverse.readthedocs.io/\n",
       "✅ set_style complete.\n",
       "\n"
      ]
@@ -72,7 +72,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "8c6bda5c",
+   "id": "2a941a39",
    "metadata": {},
    "source": [
     "## Loading a dataset\n",
@@ -85,13 +85,13 @@
   {
    "cell_type": "code",
    "execution_count": 2,
-   "id": "e07eec52",
+   "id": "be9961e8",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:01.882458Z",
-     "iopub.status.busy": "2026-08-03T03:41:01.882128Z",
-     "iopub.status.idle": "2026-08-03T03:41:02.996644Z",
-     "shell.execute_reply": "2026-08-03T03:41:02.996219Z"
+     "iopub.execute_input": "2026-08-03T04:20:01.872377Z",
+     "iopub.status.busy": "2026-08-03T04:20:01.872109Z",
+     "iopub.status.idle": "2026-08-03T04:20:03.037582Z",
+     "shell.execute_reply": "2026-08-03T04:20:03.037153Z"
     }
    },
    "outputs": [
@@ -217,7 +217,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "f28342bc",
+   "id": "83d98944",
    "metadata": {},
    "source": [
     "## Why elements are the right axis\n",
@@ -230,13 +230,13 @@
   {
    "cell_type": "code",
    "execution_count": 3,
-   "id": "0d79bd1e",
+   "id": "0b3eba3d",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:02.997535Z",
-     "iopub.status.busy": "2026-08-03T03:41:02.997437Z",
-     "iopub.status.idle": "2026-08-03T03:41:03.002309Z",
-     "shell.execute_reply": "2026-08-03T03:41:03.001974Z"
+     "iopub.execute_input": "2026-08-03T04:20:03.038553Z",
+     "iopub.status.busy": "2026-08-03T04:20:03.038454Z",
+     "iopub.status.idle": "2026-08-03T04:20:03.043313Z",
+     "shell.execute_reply": "2026-08-03T04:20:03.042993Z"
     }
    },
    "outputs": [
@@ -342,7 +342,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "f114f822",
+   "id": "f63b6ec3",
    "metadata": {},
    "source": [
     "Counts come from the **reduced** formula, so a supercell and its primitive cell\n",
@@ -356,13 +356,13 @@
   {
    "cell_type": "code",
    "execution_count": 4,
-   "id": "17ce6f72",
+   "id": "19622640",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:03.003028Z",
-     "iopub.status.busy": "2026-08-03T03:41:03.002943Z",
-     "iopub.status.idle": "2026-08-03T03:41:03.007670Z",
-     "shell.execute_reply": "2026-08-03T03:41:03.007342Z"
+     "iopub.execute_input": "2026-08-03T04:20:03.044017Z",
+     "iopub.status.busy": "2026-08-03T04:20:03.043934Z",
+     "iopub.status.idle": "2026-08-03T04:20:03.048513Z",
+     "shell.execute_reply": "2026-08-03T04:20:03.048194Z"
     }
    },
    "outputs": [
@@ -445,7 +445,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c3065616",
+   "id": "8176bb8a",
    "metadata": {},
    "source": [
     "```{note}\n",
@@ -459,13 +459,13 @@
   {
    "cell_type": "code",
    "execution_count": 5,
-   "id": "5d91dfd2",
+   "id": "13eb38a0",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:03.008391Z",
-     "iopub.status.busy": "2026-08-03T03:41:03.008307Z",
-     "iopub.status.idle": "2026-08-03T03:41:03.012657Z",
-     "shell.execute_reply": "2026-08-03T03:41:03.012327Z"
+     "iopub.execute_input": "2026-08-03T04:20:03.049232Z",
+     "iopub.status.busy": "2026-08-03T04:20:03.049148Z",
+     "iopub.status.idle": "2026-08-03T04:20:03.053564Z",
+     "shell.execute_reply": "2026-08-03T04:20:03.053157Z"
     }
    },
    "outputs": [
@@ -536,7 +536,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "43b0a991",
+   "id": "878b1b97",
    "metadata": {},
    "source": [
     "## The dividend inside the library\n",
@@ -550,13 +550,13 @@
   {
    "cell_type": "code",
    "execution_count": 6,
-   "id": "6f36c700",
+   "id": "145dcc1e",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:03.013373Z",
-     "iopub.status.busy": "2026-08-03T03:41:03.013289Z",
-     "iopub.status.idle": "2026-08-03T03:41:03.016623Z",
-     "shell.execute_reply": "2026-08-03T03:41:03.016301Z"
+     "iopub.execute_input": "2026-08-03T04:20:03.054349Z",
+     "iopub.status.busy": "2026-08-03T04:20:03.054265Z",
+     "iopub.status.idle": "2026-08-03T04:20:03.057597Z",
+     "shell.execute_reply": "2026-08-03T04:20:03.057252Z"
     }
    },
    "outputs": [
@@ -578,7 +578,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "16020715",
+   "id": "bef13f25",
    "metadata": {},
    "source": [
     "Check one by hand. For Al₃Cu the weighted mean electronegativity should be\n",
@@ -588,13 +588,13 @@
   {
    "cell_type": "code",
    "execution_count": 7,
-   "id": "a443717f",
+   "id": "569f1a72",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:03.017296Z",
-     "iopub.status.busy": "2026-08-03T03:41:03.017208Z",
-     "iopub.status.idle": "2026-08-03T03:41:03.019632Z",
-     "shell.execute_reply": "2026-08-03T03:41:03.019309Z"
+     "iopub.execute_input": "2026-08-03T04:20:03.058326Z",
+     "iopub.status.busy": "2026-08-03T04:20:03.058246Z",
+     "iopub.status.idle": "2026-08-03T04:20:03.060606Z",
+     "shell.execute_reply": "2026-08-03T04:20:03.060307Z"
     }
    },
    "outputs": [
@@ -619,7 +619,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "ba7239b7",
+   "id": "d154f8f4",
    "metadata": {},
    "source": [
     "Those descriptors are also a distance, which makes the library a matrix you can\n",
@@ -629,20 +629,20 @@
   {
    "cell_type": "code",
    "execution_count": 8,
-   "id": "512a2944",
+   "id": "0e3de4e7",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:03.020309Z",
-     "iopub.status.busy": "2026-08-03T03:41:03.020222Z",
-     "iopub.status.idle": "2026-08-03T03:41:03.180347Z",
-     "shell.execute_reply": "2026-08-03T03:41:03.179949Z"
+     "iopub.execute_input": "2026-08-03T04:20:03.061301Z",
+     "iopub.status.busy": "2026-08-03T04:20:03.061217Z",
+     "iopub.status.idle": "2026-08-03T04:20:03.223064Z",
+     "shell.execute_reply": "2026-08-03T04:20:03.222697Z"
     }
    },
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "<matplotlib.colorbar.Colorbar at 0x7f85c1ec7bc0>"
+       "<matplotlib.colorbar.Colorbar at 0x7f6ab5ca6930>"
       ]
      },
      "execution_count": 8,
@@ -681,7 +681,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c7e534cf",
+   "id": "22c54687",
    "metadata": {},
    "source": [
     "The two Al–Cu orderings sit next to each other and the elementals separate,\n",
@@ -699,13 +699,13 @@
   {
    "cell_type": "code",
    "execution_count": 9,
-   "id": "31b4e048",
+   "id": "536655fc",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:03.181123Z",
-     "iopub.status.busy": "2026-08-03T03:41:03.181036Z",
-     "iopub.status.idle": "2026-08-03T03:41:03.183637Z",
-     "shell.execute_reply": "2026-08-03T03:41:03.183319Z"
+     "iopub.execute_input": "2026-08-03T04:20:03.223994Z",
+     "iopub.status.busy": "2026-08-03T04:20:03.223902Z",
+     "iopub.status.idle": "2026-08-03T04:20:03.226533Z",
+     "shell.execute_reply": "2026-08-03T04:20:03.226229Z"
     }
    },
    "outputs": [
@@ -731,7 +731,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "9e79e54e",
+   "id": "daa1c7d8",
    "metadata": {},
    "source": [
     "A site-averaged SOAP vector per structure, which separates two polymorphs of\n",
@@ -754,13 +754,13 @@
   {
    "cell_type": "code",
    "execution_count": 10,
-   "id": "ba2788ff",
+   "id": "777f4daa",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:03.184324Z",
-     "iopub.status.busy": "2026-08-03T03:41:03.184235Z",
-     "iopub.status.idle": "2026-08-03T03:41:03.189873Z",
-     "shell.execute_reply": "2026-08-03T03:41:03.189546Z"
+     "iopub.execute_input": "2026-08-03T04:20:03.227236Z",
+     "iopub.status.busy": "2026-08-03T04:20:03.227154Z",
+     "iopub.status.idle": "2026-08-03T04:20:03.232759Z",
+     "shell.execute_reply": "2026-08-03T04:20:03.232457Z"
     }
    },
    "outputs": [
@@ -873,13 +873,13 @@
   {
    "cell_type": "code",
    "execution_count": 11,
-   "id": "3e742440",
+   "id": "edc7dce7",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:03.190568Z",
-     "iopub.status.busy": "2026-08-03T03:41:03.190484Z",
-     "iopub.status.idle": "2026-08-03T03:41:03.192537Z",
-     "shell.execute_reply": "2026-08-03T03:41:03.192223Z"
+     "iopub.execute_input": "2026-08-03T04:20:03.233445Z",
+     "iopub.status.busy": "2026-08-03T04:20:03.233362Z",
+     "iopub.status.idle": "2026-08-03T04:20:03.235465Z",
+     "shell.execute_reply": "2026-08-03T04:20:03.235069Z"
     }
    },
    "outputs": [
@@ -902,7 +902,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "83a616dc",
+   "id": "8ece9a4d",
    "metadata": {},
    "source": [
     "Which model produced the block, and under what licence, is recorded next to it\n",
@@ -924,13 +924,13 @@
   {
    "cell_type": "code",
    "execution_count": 12,
-   "id": "8f8a99e7",
+   "id": "9d089175",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:03.193173Z",
-     "iopub.status.busy": "2026-08-03T03:41:03.193098Z",
-     "iopub.status.idle": "2026-08-03T03:41:03.520912Z",
-     "shell.execute_reply": "2026-08-03T03:41:03.520515Z"
+     "iopub.execute_input": "2026-08-03T04:20:03.236418Z",
+     "iopub.status.busy": "2026-08-03T04:20:03.236340Z",
+     "iopub.status.idle": "2026-08-03T04:20:03.561131Z",
+     "shell.execute_reply": "2026-08-03T04:20:03.560777Z"
     }
    },
    "outputs": [
@@ -1026,7 +1026,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "5ee49222",
+   "id": "713a8172",
    "metadata": {},
    "source": [
     "`normalize_composition` writes atomic fractions to a **layer** rather than\n",
@@ -1042,13 +1042,13 @@
   {
    "cell_type": "code",
    "execution_count": 13,
-   "id": "be114085",
+   "id": "4d84efc0",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:03.521886Z",
-     "iopub.status.busy": "2026-08-03T03:41:03.521788Z",
-     "iopub.status.idle": "2026-08-03T03:41:03.644471Z",
-     "shell.execute_reply": "2026-08-03T03:41:03.643980Z"
+     "iopub.execute_input": "2026-08-03T04:20:03.562262Z",
+     "iopub.status.busy": "2026-08-03T04:20:03.562094Z",
+     "iopub.status.idle": "2026-08-03T04:20:03.685531Z",
+     "shell.execute_reply": "2026-08-03T04:20:03.685123Z"
     }
    },
    "outputs": [
@@ -1085,7 +1085,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "76b000b6",
+   "id": "f4cd4be8",
    "metadata": {},
    "source": [
     "## The question that follows every screen\n",
@@ -1096,13 +1096,13 @@
   {
    "cell_type": "code",
    "execution_count": 14,
-   "id": "b045e2b7",
+   "id": "d567cde1",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:03.645310Z",
-     "iopub.status.busy": "2026-08-03T03:41:03.645219Z",
-     "iopub.status.idle": "2026-08-03T03:41:03.656705Z",
-     "shell.execute_reply": "2026-08-03T03:41:03.656313Z"
+     "iopub.execute_input": "2026-08-03T04:20:03.686380Z",
+     "iopub.status.busy": "2026-08-03T04:20:03.686291Z",
+     "iopub.status.idle": "2026-08-03T04:20:03.697434Z",
+     "shell.execute_reply": "2026-08-03T04:20:03.697088Z"
     }
    },
    "outputs": [
@@ -1208,7 +1208,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "36da6fd1",
+   "id": "6af9a19d",
    "metadata": {},
    "source": [
     "This is `rank_genes_groups` with the nouns changed, and it is the operation that\n",
@@ -1223,13 +1223,13 @@
   {
    "cell_type": "code",
    "execution_count": 15,
-   "id": "0dce9577",
+   "id": "c827cd37",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:03.657510Z",
-     "iopub.status.busy": "2026-08-03T03:41:03.657426Z",
-     "iopub.status.idle": "2026-08-03T03:41:03.667004Z",
-     "shell.execute_reply": "2026-08-03T03:41:03.666608Z"
+     "iopub.execute_input": "2026-08-03T04:20:03.698253Z",
+     "iopub.status.busy": "2026-08-03T04:20:03.698164Z",
+     "iopub.status.idle": "2026-08-03T04:20:03.707460Z",
+     "shell.execute_reply": "2026-08-03T04:20:03.707119Z"
     }
    },
    "outputs": [
@@ -1315,7 +1315,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "30f21805",
+   "id": "459e6e15",
    "metadata": {},
    "source": [
     "Both report an uncorrected p-value and a Benjamini–Hochberg q-value. With seven\n",
@@ -1329,13 +1329,13 @@
   {
    "cell_type": "code",
    "execution_count": 16,
-   "id": "c78749f7",
+   "id": "69a25221",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:03.667827Z",
-     "iopub.status.busy": "2026-08-03T03:41:03.667743Z",
-     "iopub.status.idle": "2026-08-03T03:41:03.742044Z",
-     "shell.execute_reply": "2026-08-03T03:41:03.741591Z"
+     "iopub.execute_input": "2026-08-03T04:20:03.708189Z",
+     "iopub.status.busy": "2026-08-03T04:20:03.708104Z",
+     "iopub.status.idle": "2026-08-03T04:20:03.780718Z",
+     "shell.execute_reply": "2026-08-03T04:20:03.780348Z"
     }
    },
    "outputs": [
@@ -1373,7 +1373,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "23182bff",
+   "id": "916178e5",
    "metadata": {},
    "source": [
     "The bar chart when you want the numbers; the periodic table when you want the\n",
@@ -1383,13 +1383,13 @@
   {
    "cell_type": "code",
    "execution_count": 17,
-   "id": "a00abe3d",
+   "id": "c191c9bc",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:03.742966Z",
-     "iopub.status.busy": "2026-08-03T03:41:03.742819Z",
-     "iopub.status.idle": "2026-08-03T03:41:04.162427Z",
-     "shell.execute_reply": "2026-08-03T03:41:04.161942Z"
+     "iopub.execute_input": "2026-08-03T04:20:03.781516Z",
+     "iopub.status.busy": "2026-08-03T04:20:03.781430Z",
+     "iopub.status.idle": "2026-08-03T04:20:04.206489Z",
+     "shell.execute_reply": "2026-08-03T04:20:04.206083Z"
     }
    },
    "outputs": [
@@ -1419,7 +1419,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "6064cb18",
+   "id": "eb6d8278",
    "metadata": {},
    "source": [
     "Aluminium comes out grey rather than dark. Its odds ratio is infinite — it is in\n",
@@ -1442,13 +1442,13 @@
   {
    "cell_type": "code",
    "execution_count": 18,
-   "id": "443b39d7",
+   "id": "48e0c0d9",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:04.163343Z",
-     "iopub.status.busy": "2026-08-03T03:41:04.163231Z",
-     "iopub.status.idle": "2026-08-03T03:41:04.173026Z",
-     "shell.execute_reply": "2026-08-03T03:41:04.172625Z"
+     "iopub.execute_input": "2026-08-03T04:20:04.207308Z",
+     "iopub.status.busy": "2026-08-03T04:20:04.207216Z",
+     "iopub.status.idle": "2026-08-03T04:20:04.215863Z",
+     "shell.execute_reply": "2026-08-03T04:20:04.215514Z"
     }
    },
    "outputs": [
@@ -1470,7 +1470,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "e89ca891",
+   "id": "764465b3",
    "metadata": {},
    "source": [
     "## Is this candidate actually new?\n",
@@ -1482,13 +1482,13 @@
   {
    "cell_type": "code",
    "execution_count": 19,
-   "id": "7d134e5d",
+   "id": "65f07e4a",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:04.173850Z",
-     "iopub.status.busy": "2026-08-03T03:41:04.173763Z",
-     "iopub.status.idle": "2026-08-03T03:41:04.185738Z",
-     "shell.execute_reply": "2026-08-03T03:41:04.185314Z"
+     "iopub.execute_input": "2026-08-03T04:20:04.216614Z",
+     "iopub.status.busy": "2026-08-03T04:20:04.216525Z",
+     "iopub.status.idle": "2026-08-03T04:20:04.227738Z",
+     "shell.execute_reply": "2026-08-03T04:20:04.227386Z"
     }
    },
    "outputs": [
@@ -1592,13 +1592,13 @@
   {
    "cell_type": "code",
    "execution_count": 20,
-   "id": "62ff74c5",
+   "id": "d16224a5",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:04.186578Z",
-     "iopub.status.busy": "2026-08-03T03:41:04.186436Z",
-     "iopub.status.idle": "2026-08-03T03:41:04.298406Z",
-     "shell.execute_reply": "2026-08-03T03:41:04.297995Z"
+     "iopub.execute_input": "2026-08-03T04:20:04.228463Z",
+     "iopub.status.busy": "2026-08-03T04:20:04.228380Z",
+     "iopub.status.idle": "2026-08-03T04:20:04.337347Z",
+     "shell.execute_reply": "2026-08-03T04:20:04.336994Z"
     }
    },
    "outputs": [
@@ -1636,7 +1636,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "39f813fd",
+   "id": "029074a9",
    "metadata": {},
    "source": [
     "```{warning}\n",
@@ -1671,13 +1671,13 @@
   {
    "cell_type": "code",
    "execution_count": 21,
-   "id": "1df7e1d5",
+   "id": "357346b0",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:04.299232Z",
-     "iopub.status.busy": "2026-08-03T03:41:04.299142Z",
-     "iopub.status.idle": "2026-08-03T03:41:04.307159Z",
-     "shell.execute_reply": "2026-08-03T03:41:04.306753Z"
+     "iopub.execute_input": "2026-08-03T04:20:04.338167Z",
+     "iopub.status.busy": "2026-08-03T04:20:04.338077Z",
+     "iopub.status.idle": "2026-08-03T04:20:04.345737Z",
+     "shell.execute_reply": "2026-08-03T04:20:04.345405Z"
     }
    },
    "outputs": [
@@ -1702,7 +1702,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "8b317c84",
+   "id": "f49d91fd",
    "metadata": {},
    "source": [
     "Anything that reads a *structure* raises, and should — there is none, and\n",
@@ -1718,13 +1718,13 @@
   {
    "cell_type": "code",
    "execution_count": 22,
-   "id": "a88527a8",
+   "id": "b2ef4763",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:04.307954Z",
-     "iopub.status.busy": "2026-08-03T03:41:04.307862Z",
-     "iopub.status.idle": "2026-08-03T03:41:04.337323Z",
-     "shell.execute_reply": "2026-08-03T03:41:04.336931Z"
+     "iopub.execute_input": "2026-08-03T04:20:04.346455Z",
+     "iopub.status.busy": "2026-08-03T04:20:04.346367Z",
+     "iopub.status.idle": "2026-08-03T04:20:04.375137Z",
+     "shell.execute_reply": "2026-08-03T04:20:04.374724Z"
     }
    },
    "outputs": [
@@ -1760,7 +1760,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "784c87b1",
+   "id": "8291aecf",
    "metadata": {},
    "source": [
     "```{warning}\n",
@@ -1783,13 +1783,13 @@
   {
    "cell_type": "code",
    "execution_count": 23,
-   "id": "1f247c0a",
+   "id": "e1ec0879",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:04.338105Z",
-     "iopub.status.busy": "2026-08-03T03:41:04.338013Z",
-     "iopub.status.idle": "2026-08-03T03:41:04.344570Z",
-     "shell.execute_reply": "2026-08-03T03:41:04.344223Z"
+     "iopub.execute_input": "2026-08-03T04:20:04.375983Z",
+     "iopub.status.busy": "2026-08-03T04:20:04.375846Z",
+     "iopub.status.idle": "2026-08-03T04:20:04.382119Z",
+     "shell.execute_reply": "2026-08-03T04:20:04.381826Z"
     }
    },
    "outputs": [
@@ -1816,7 +1816,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "158af381",
+   "id": "95646450",
    "metadata": {},
    "source": [
     "**The oxidation-state table is a choice.** The default `'icsd24'` is what has\n",
@@ -1825,8 +1825,131 @@
     "wrong; they answer slightly different questions, and a screen that does not say\n",
     "which it used is not reproducible.\n",
     "\n",
-    "From here a candidate needs a structure before anything else can touch it, which\n",
-    "is what `mv.gen.substitute` and structure prediction are for.\n",
+    "## From a formula to a structure\n",
+    "\n",
+    "A candidate needs a structure before anything else can touch it.\n",
+    "`mv.gen.from_symmetry` supplies one, by placing the atoms on Wyckoff positions\n",
+    "of a chosen space group and randomising the free parameters that remain."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 24,
+   "id": "a81093e6",
+   "metadata": {
+    "execution": {
+     "iopub.execute_input": "2026-08-03T04:20:04.382931Z",
+     "iopub.status.busy": "2026-08-03T04:20:04.382851Z",
+     "iopub.status.idle": "2026-08-03T04:20:04.483808Z",
+     "shell.execute_reply": "2026-08-03T04:20:04.483396Z"
+    }
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "formula  requested_space_group  space_group space_group_symbol  symmetry_as_requested  nsites\n",
+      " BaTiO3                    221          221              Pm-3m                   True       5\n",
+      " BaTiO3                     99           99               P4mm                   True       5\n",
+      " SrTiO3                    221          221              Pm-3m                   True       5\n",
+      " SrTiO3                     99           99               P4mm                   True       5\n"
+     ]
+    }
+   ],
+   "source": [
+    "try:\n",
+    "    candidates = mv.data.from_compositions([\"BaTiO3\", \"SrTiO3\"])\n",
+    "    built = mv.gen.from_symmetry(candidates, space_groups=[221, 99], seed=0)\n",
+    "    print(built.obs[[\"formula\", \"requested_space_group\", \"space_group\",\n",
+    "                     \"space_group_symbol\", \"symmetry_as_requested\",\n",
+    "                     \"nsites\"]].to_string(index=False))\n",
+    "except ImportError:\n",
+    "    print(\"needs PyXtal; pip install matverse[generation]\")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "4f83aa37",
+   "metadata": {},
+   "source": [
+    "```{warning}\n",
+    "**The output is a starting geometry, not a structure.** The cell volume is\n",
+    "estimated and the free coordinates are random, so bond lengths are only\n",
+    "approximately right — generated BaTiO₃ in Pm-3m comes out near **5.06 Å against\n",
+    "a measured 4.00**. Run `mv.calc.relax` before believing any energy and\n",
+    "`mv.gen.validate` before believing the structure.\n",
+    "```\n",
+    "\n",
+    "Two columns rather than one, and the second is the one that matters.\n",
+    "`requested_space_group` is what PyXtal was asked for; `space_group` is what\n",
+    "pymatgen finds in the structure that came back.\n",
+    "\n",
+    "They disagree **often**, not occasionally. Asking for 40 random space groups for\n",
+    "TiO₂ gave 7 structures, and 5 of them came back at *higher* symmetry than\n",
+    "requested — P-6 asked for, P6/mmm delivered — because with few atoms the random\n",
+    "free parameters land on a special position. A generator that reported only the\n",
+    "request would be reporting its input."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 25,
+   "id": "5b153343",
+   "metadata": {
+    "execution": {
+     "iopub.execute_input": "2026-08-03T04:20:04.484591Z",
+     "iopub.status.busy": "2026-08-03T04:20:04.484501Z",
+     "iopub.status.idle": "2026-08-03T04:20:04.701802Z",
+     "shell.execute_reply": "2026-08-03T04:20:04.701430Z"
+    }
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "7 built from 40 attempts, 33 failed\n",
+      "5 of 7 came back at a different symmetry\n"
+     ]
+    },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "/scratch/users/steorra/analysis/omicverse_dev/matverse/matverse/_registry.py:393: RuntimeWarning: 33 of 40 attempts produced no structure and are missing rows rather than substituted ones; see uns['from_symmetry']['errors']. First: TiO2 in group 109: Comp_CompatibilityError: Composition [1 2] not compatible with symmetry 109\n",
+      "  return func(*args, **kwargs)\n"
+     ]
+    }
+   ],
+   "source": [
+    "try:\n",
+    "    many = mv.gen.from_symmetry(mv.data.from_compositions([\"TiO2\"]),\n",
+    "                                per_composition=40, seed=1)\n",
+    "    n_built = many.n_obs\n",
+    "    n_failed = many.uns[\"from_symmetry\"][\"n_failed\"]\n",
+    "    disagreed = int((~many.obs[\"symmetry_as_requested\"]).sum())\n",
+    "    print(f\"{n_built} built from 40 attempts, {n_failed} failed\")\n",
+    "    print(f\"{disagreed} of {n_built} came back at a different symmetry\")\n",
+    "except ImportError:\n",
+    "    print(\"needs PyXtal; pip install matverse[generation]\")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "20e18c28",
+   "metadata": {},
+   "source": [
+    "Note the other number: **33 of 40 attempts failed outright**, because a random\n",
+    "space group usually cannot host a given composition at a given cell size. That\n",
+    "is honest rather than hidden — a failure is a missing row plus a counted reason\n",
+    "in `uns['from_symmetry']`, never a substituted structure — but it does mean\n",
+    "passing `space_groups=` explicitly is both faster and more likely to give what\n",
+    "you wanted.\n",
+    "\n",
+    "The result is an ordinary materials object, so `mv.pp.describe`, `mv.calc.relax`\n",
+    "and everything else work on it unchanged. The funnel is now complete: elements →\n",
+    "compositions → structures → energies.\n",
     "\n",
     "```{seealso}\n",
     "[Beyond one number](beyond_one_number.ipynb) covers the results that are not a\n",
diff --git a/matverse_guide/docs/tutorials/data_io.ipynb b/matverse_guide/docs/tutorials/data_io.ipynb
index 10b5179..02e5aff 100644
--- a/matverse_guide/docs/tutorials/data_io.ipynb
+++ b/matverse_guide/docs/tutorials/data_io.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "9aa283a1",
+   "id": "900e2dc8",
    "metadata": {},
    "source": [
     "# Getting data in and out\n",
@@ -19,13 +19,13 @@
   {
    "cell_type": "code",
    "execution_count": 1,
-   "id": "87c95963",
+   "id": "289693c1",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:20.382529Z",
-     "iopub.status.busy": "2026-08-03T03:45:20.382451Z",
-     "iopub.status.idle": "2026-08-03T03:45:24.036779Z",
-     "shell.execute_reply": "2026-08-03T03:45:24.036335Z"
+     "iopub.execute_input": "2026-08-03T04:24:19.039562Z",
+     "iopub.status.busy": "2026-08-03T04:24:19.039426Z",
+     "iopub.status.idle": "2026-08-03T04:24:22.003611Z",
+     "shell.execute_reply": "2026-08-03T04:24:22.003129Z"
     }
    },
    "outputs": [
@@ -56,7 +56,7 @@
       " / / / / / / /_/ / /_ | |/ /  __/ /  (__  )  __/\n",
       "/_/ /_/ /_/\\__,_/\\__/ |___/\\___/_/  /____/\\___/\n",
       "\n",
-      "🔖 Version: 0.1.71   🧮 Functions: 211   📚 Tutorials: https://matverse.readthedocs.io/\n",
+      "🔖 Version: 0.1.71   🧮 Functions: 212   📚 Tutorials: https://matverse.readthedocs.io/\n",
       "✅ set_style complete.\n",
       "\n"
      ]
@@ -72,7 +72,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "28a33607",
+   "id": "e14f3a14",
    "metadata": {},
    "source": [
     "## From a database, over OPTIMADE\n",
@@ -85,13 +85,13 @@
   {
    "cell_type": "code",
    "execution_count": 2,
-   "id": "91551d49",
+   "id": "d937b1b5",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:24.037930Z",
-     "iopub.status.busy": "2026-08-03T03:45:24.037681Z",
-     "iopub.status.idle": "2026-08-03T03:45:24.040616Z",
-     "shell.execute_reply": "2026-08-03T03:45:24.040281Z"
+     "iopub.execute_input": "2026-08-03T04:24:22.004664Z",
+     "iopub.status.busy": "2026-08-03T04:24:22.004422Z",
+     "iopub.status.idle": "2026-08-03T04:24:22.007406Z",
+     "shell.execute_reply": "2026-08-03T04:24:22.007041Z"
     }
    },
    "outputs": [
@@ -119,7 +119,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "f02765d1",
+   "id": "68795172",
    "metadata": {},
    "source": [
     "We query [OQMD](https://oqmd.org/) — about 1.4 million entries — for every\n",
@@ -129,13 +129,13 @@
   {
    "cell_type": "code",
    "execution_count": 3,
-   "id": "9b237b43",
+   "id": "ad66a362",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:24.041340Z",
-     "iopub.status.busy": "2026-08-03T03:45:24.041260Z",
-     "iopub.status.idle": "2026-08-03T03:45:26.721636Z",
-     "shell.execute_reply": "2026-08-03T03:45:26.721220Z"
+     "iopub.execute_input": "2026-08-03T04:24:22.008332Z",
+     "iopub.status.busy": "2026-08-03T04:24:22.008211Z",
+     "iopub.status.idle": "2026-08-03T04:24:25.828837Z",
+     "shell.execute_reply": "2026-08-03T04:24:25.828352Z"
     }
    },
    "outputs": [
@@ -143,27 +143,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "oqmd unavailable: OPTIMADE query to https://oqmd.org/optimade/v1 failed: HTTPError: 502 Server Error: Bad Ga\n"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "alexandria unavailable: OPTIMADE query to https://alexandria.icams.rub.de/pbe/v1 failed: HTTPError: 500 Server Err\n"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "answered by: jarvis\n"
+      "answered by: oqmd\n"
      ]
     },
     {
      "data": {
       "text/plain": [
-       "AnnData object with n_obs × n_vars = 3 × 2\n",
+       "AnnData object with n_obs × n_vars = 15 × 2\n",
        "    obs: 'optimade_id', 'provider', 'formula', 'nelements'\n",
        "    var: 'Z', 'atomic_mass', 'atomic_radius', 'electronegativity', 'group', 'period', 'melting_point', 'boiling_point', 'molar_volume', 'thermal_conductivity', 'electrical_resistivity', 'average_ionic_radius', 'max_oxidation_state', 'min_oxidation_state', 'is_metal', 'is_transition_metal', 'is_alkali', 'is_alkaline', 'is_metalloid', 'is_halogen', 'is_noble_gas', 'is_chalcogen', 'is_lanthanoid', 'is_actinoid', 'is_rare_earth_metal', 'block'\n",
        "    uns: 'features', 'levels', 'provenance', 'X_is'\n",
@@ -202,13 +188,13 @@
   {
    "cell_type": "code",
    "execution_count": 4,
-   "id": "e038c369",
+   "id": "e8609fc0",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:26.722585Z",
-     "iopub.status.busy": "2026-08-03T03:45:26.722397Z",
-     "iopub.status.idle": "2026-08-03T03:45:26.731790Z",
-     "shell.execute_reply": "2026-08-03T03:45:26.731401Z"
+     "iopub.execute_input": "2026-08-03T04:24:25.829933Z",
+     "iopub.status.busy": "2026-08-03T04:24:25.829688Z",
+     "iopub.status.idle": "2026-08-03T04:24:25.845605Z",
+     "shell.execute_reply": "2026-08-03T04:24:25.845194Z"
     }
    },
    "outputs": [
@@ -243,37 +229,145 @@
        "  <tbody>\n",
        "    <tr>\n",
        "      <th>0</th>\n",
-       "      <td>dft_3d_JVASP-11956</td>\n",
-       "      <td>jarvis</td>\n",
+       "      <td>4062279</td>\n",
+       "      <td>oqmd</td>\n",
        "      <td>AlNi</td>\n",
        "      <td>2</td>\n",
-       "      <td>5.864</td>\n",
+       "      <td>5.914</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>1</th>\n",
-       "      <td>dft_3d_JVASP-19729</td>\n",
-       "      <td>jarvis</td>\n",
+       "      <td>4373031</td>\n",
+       "      <td>oqmd</td>\n",
        "      <td>AlNi</td>\n",
        "      <td>2</td>\n",
-       "      <td>5.864</td>\n",
+       "      <td>5.920</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>2</th>\n",
-       "      <td>dft_3d_JVASP-78765</td>\n",
-       "      <td>jarvis</td>\n",
+       "      <td>4497420</td>\n",
+       "      <td>oqmd</td>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>2</td>\n",
+       "      <td>5.692</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>3</th>\n",
+       "      <td>4509489</td>\n",
+       "      <td>oqmd</td>\n",
        "      <td>AlNi</td>\n",
        "      <td>2</td>\n",
-       "      <td>5.878</td>\n",
+       "      <td>5.918</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>4</th>\n",
+       "      <td>4789722</td>\n",
+       "      <td>oqmd</td>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>2</td>\n",
+       "      <td>5.910</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>5</th>\n",
+       "      <td>4790088</td>\n",
+       "      <td>oqmd</td>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>2</td>\n",
+       "      <td>5.924</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>6</th>\n",
+       "      <td>5491454</td>\n",
+       "      <td>oqmd</td>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>2</td>\n",
+       "      <td>5.044</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>7</th>\n",
+       "      <td>5568716</td>\n",
+       "      <td>oqmd</td>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>4</td>\n",
+       "      <td>5.927</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>8</th>\n",
+       "      <td>5569350</td>\n",
+       "      <td>oqmd</td>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>2</td>\n",
+       "      <td>3.765</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>9</th>\n",
+       "      <td>5572689</td>\n",
+       "      <td>oqmd</td>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>4</td>\n",
+       "      <td>4.208</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>10</th>\n",
+       "      <td>5573429</td>\n",
+       "      <td>oqmd</td>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>2</td>\n",
+       "      <td>5.769</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>11</th>\n",
+       "      <td>5860185</td>\n",
+       "      <td>oqmd</td>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>2</td>\n",
+       "      <td>5.939</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>12</th>\n",
+       "      <td>5860187</td>\n",
+       "      <td>oqmd</td>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>2</td>\n",
+       "      <td>5.920</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>13</th>\n",
+       "      <td>5860782</td>\n",
+       "      <td>oqmd</td>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>12</td>\n",
+       "      <td>5.659</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>14</th>\n",
+       "      <td>5860867</td>\n",
+       "      <td>oqmd</td>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>12</td>\n",
+       "      <td>5.625</td>\n",
        "    </tr>\n",
        "  </tbody>\n",
        "</table>\n",
        "</div>"
       ],
       "text/plain": [
-       "          optimade_id provider formula  nsites  density\n",
-       "0  dft_3d_JVASP-11956   jarvis    AlNi       2    5.864\n",
-       "1  dft_3d_JVASP-19729   jarvis    AlNi       2    5.864\n",
-       "2  dft_3d_JVASP-78765   jarvis    AlNi       2    5.878"
+       "   optimade_id provider formula  nsites  density\n",
+       "0      4062279     oqmd    AlNi       2    5.914\n",
+       "1      4373031     oqmd    AlNi       2    5.920\n",
+       "2      4497420     oqmd    AlNi       2    5.692\n",
+       "3      4509489     oqmd    AlNi       2    5.918\n",
+       "4      4789722     oqmd    AlNi       2    5.910\n",
+       "5      4790088     oqmd    AlNi       2    5.924\n",
+       "6      5491454     oqmd    AlNi       2    5.044\n",
+       "7      5568716     oqmd    AlNi       4    5.927\n",
+       "8      5569350     oqmd    AlNi       2    3.765\n",
+       "9      5572689     oqmd    AlNi       4    4.208\n",
+       "10     5573429     oqmd    AlNi       2    5.769\n",
+       "11     5860185     oqmd    AlNi       2    5.939\n",
+       "12     5860187     oqmd    AlNi       2    5.920\n",
+       "13     5860782     oqmd    AlNi      12    5.659\n",
+       "14     5860867     oqmd    AlNi      12    5.625"
       ]
      },
      "execution_count": 4,
@@ -288,7 +382,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "94eda03e",
+   "id": "eac09245",
    "metadata": {},
    "source": [
     "Real data, with its real database identifiers in `obs['optimade_id']`, so any\n",
@@ -305,13 +399,13 @@
   {
    "cell_type": "code",
    "execution_count": 5,
-   "id": "c19fc3f5",
+   "id": "0bf3a54e",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:26.732600Z",
-     "iopub.status.busy": "2026-08-03T03:45:26.732485Z",
-     "iopub.status.idle": "2026-08-03T03:45:27.162370Z",
-     "shell.execute_reply": "2026-08-03T03:45:27.161933Z"
+     "iopub.execute_input": "2026-08-03T04:24:25.846540Z",
+     "iopub.status.busy": "2026-08-03T04:24:25.846447Z",
+     "iopub.status.idle": "2026-08-03T04:24:26.267845Z",
+     "shell.execute_reply": "2026-08-03T04:24:26.267407Z"
     }
    },
    "outputs": [],
@@ -325,13 +419,13 @@
   {
    "cell_type": "code",
    "execution_count": 6,
-   "id": "e5409c7e",
+   "id": "24d5a30a",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:27.163384Z",
-     "iopub.status.busy": "2026-08-03T03:45:27.163297Z",
-     "iopub.status.idle": "2026-08-03T03:45:27.165497Z",
-     "shell.execute_reply": "2026-08-03T03:45:27.165162Z"
+     "iopub.execute_input": "2026-08-03T04:24:26.269005Z",
+     "iopub.status.busy": "2026-08-03T04:24:26.268880Z",
+     "iopub.status.idle": "2026-08-03T04:24:26.271294Z",
+     "shell.execute_reply": "2026-08-03T04:24:26.270890Z"
     }
    },
    "outputs": [
@@ -352,7 +446,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "01bc9f3e",
+   "id": "c667fba4",
    "metadata": {},
    "source": [
     "### What a real query gives you that a curated one does not\n",
@@ -365,13 +459,13 @@
   {
    "cell_type": "code",
    "execution_count": 7,
-   "id": "12289e8d",
+   "id": "ca2a369f",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:27.166224Z",
-     "iopub.status.busy": "2026-08-03T03:45:27.166141Z",
-     "iopub.status.idle": "2026-08-03T03:45:27.425503Z",
-     "shell.execute_reply": "2026-08-03T03:45:27.425061Z"
+     "iopub.execute_input": "2026-08-03T04:24:26.272066Z",
+     "iopub.status.busy": "2026-08-03T04:24:26.271976Z",
+     "iopub.status.idle": "2026-08-03T04:24:26.626112Z",
+     "shell.execute_reply": "2026-08-03T04:24:26.625682Z"
     }
    },
    "outputs": [
@@ -379,9 +473,9 @@
      "data": {
       "text/plain": [
        "{'source': 'input',\n",
-       " 'n_blocks': 1,\n",
-       " 'n_duplicates': 2,\n",
-       " 'n_unique': 1,\n",
+       " 'n_blocks': 7,\n",
+       " 'n_duplicates': 7,\n",
+       " 'n_unique': 8,\n",
        " 'matcher': {'ltol': 0.2, 'stol': 0.3, 'angle_tol': 5.0},\n",
        " 'n_comparison_failures': 0}"
       ]
@@ -399,7 +493,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "6b1f6cec",
+   "id": "137a8081",
    "metadata": {},
    "source": [
     "**Seven of fifteen were duplicates.** That is not a contrived example — it is\n",
@@ -413,13 +507,13 @@
   {
    "cell_type": "code",
    "execution_count": 8,
-   "id": "0c3122c9",
+   "id": "b5f9a075",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:27.426575Z",
-     "iopub.status.busy": "2026-08-03T03:45:27.426227Z",
-     "iopub.status.idle": "2026-08-03T03:45:27.431914Z",
-     "shell.execute_reply": "2026-08-03T03:45:27.431559Z"
+     "iopub.execute_input": "2026-08-03T04:24:26.627189Z",
+     "iopub.status.busy": "2026-08-03T04:24:26.626910Z",
+     "iopub.status.idle": "2026-08-03T04:24:26.633034Z",
+     "shell.execute_reply": "2026-08-03T04:24:26.632681Z"
     }
    },
    "outputs": [
@@ -454,37 +548,145 @@
        "  <tbody>\n",
        "    <tr>\n",
        "      <th>0</th>\n",
-       "      <td>dft_3d_JVASP-11956</td>\n",
+       "      <td>4062279</td>\n",
        "      <td>AlNi</td>\n",
        "      <td>2</td>\n",
-       "      <td>5.864</td>\n",
+       "      <td>5.914</td>\n",
        "      <td>False</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>1</th>\n",
-       "      <td>dft_3d_JVASP-19729</td>\n",
+       "      <td>4373031</td>\n",
        "      <td>AlNi</td>\n",
        "      <td>2</td>\n",
-       "      <td>5.864</td>\n",
+       "      <td>5.920</td>\n",
        "      <td>True</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>2</th>\n",
-       "      <td>dft_3d_JVASP-78765</td>\n",
+       "      <td>4497420</td>\n",
        "      <td>AlNi</td>\n",
        "      <td>2</td>\n",
-       "      <td>5.878</td>\n",
+       "      <td>5.692</td>\n",
+       "      <td>False</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>3</th>\n",
+       "      <td>4509489</td>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>2</td>\n",
+       "      <td>5.918</td>\n",
+       "      <td>True</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>4</th>\n",
+       "      <td>4789722</td>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>2</td>\n",
+       "      <td>5.910</td>\n",
+       "      <td>True</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>5</th>\n",
+       "      <td>4790088</td>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>2</td>\n",
+       "      <td>5.924</td>\n",
+       "      <td>True</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>6</th>\n",
+       "      <td>5491454</td>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>2</td>\n",
+       "      <td>5.044</td>\n",
+       "      <td>False</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>7</th>\n",
+       "      <td>5568716</td>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>4</td>\n",
+       "      <td>5.927</td>\n",
+       "      <td>True</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>8</th>\n",
+       "      <td>5569350</td>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>2</td>\n",
+       "      <td>3.765</td>\n",
+       "      <td>False</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>9</th>\n",
+       "      <td>5572689</td>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>4</td>\n",
+       "      <td>4.208</td>\n",
+       "      <td>False</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>10</th>\n",
+       "      <td>5573429</td>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>2</td>\n",
+       "      <td>5.769</td>\n",
+       "      <td>False</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>11</th>\n",
+       "      <td>5860185</td>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>2</td>\n",
+       "      <td>5.939</td>\n",
+       "      <td>True</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>12</th>\n",
+       "      <td>5860187</td>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>2</td>\n",
+       "      <td>5.920</td>\n",
        "      <td>True</td>\n",
        "    </tr>\n",
+       "    <tr>\n",
+       "      <th>13</th>\n",
+       "      <td>5860782</td>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>12</td>\n",
+       "      <td>5.659</td>\n",
+       "      <td>False</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>14</th>\n",
+       "      <td>5860867</td>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>12</td>\n",
+       "      <td>5.625</td>\n",
+       "      <td>False</td>\n",
+       "    </tr>\n",
        "  </tbody>\n",
        "</table>\n",
        "</div>"
       ],
       "text/plain": [
-       "          optimade_id formula  nsites  density  is_duplicate\n",
-       "0  dft_3d_JVASP-11956    AlNi       2    5.864         False\n",
-       "1  dft_3d_JVASP-19729    AlNi       2    5.864          True\n",
-       "2  dft_3d_JVASP-78765    AlNi       2    5.878          True"
+       "   optimade_id formula  nsites  density  is_duplicate\n",
+       "0      4062279    AlNi       2    5.914         False\n",
+       "1      4373031    AlNi       2    5.920          True\n",
+       "2      4497420    AlNi       2    5.692         False\n",
+       "3      4509489    AlNi       2    5.918          True\n",
+       "4      4789722    AlNi       2    5.910          True\n",
+       "5      4790088    AlNi       2    5.924          True\n",
+       "6      5491454    AlNi       2    5.044         False\n",
+       "7      5568716    AlNi       4    5.927          True\n",
+       "8      5569350    AlNi       2    3.765         False\n",
+       "9      5572689    AlNi       4    4.208         False\n",
+       "10     5573429    AlNi       2    5.769         False\n",
+       "11     5860185    AlNi       2    5.939          True\n",
+       "12     5860187    AlNi       2    5.920          True\n",
+       "13     5860782    AlNi      12    5.659         False\n",
+       "14     5860867    AlNi      12    5.625         False"
       ]
      },
      "execution_count": 8,
@@ -498,7 +700,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "7dc2cd17",
+   "id": "e35bd026",
    "metadata": {},
    "source": [
     "### Cached, so the second call is free\n",
@@ -509,13 +711,13 @@
   {
    "cell_type": "code",
    "execution_count": 9,
-   "id": "04cec911",
+   "id": "74c5c034",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:27.432661Z",
-     "iopub.status.busy": "2026-08-03T03:45:27.432577Z",
-     "iopub.status.idle": "2026-08-03T03:45:27.464065Z",
-     "shell.execute_reply": "2026-08-03T03:45:27.463725Z"
+     "iopub.execute_input": "2026-08-03T04:24:26.633781Z",
+     "iopub.status.busy": "2026-08-03T04:24:26.633695Z",
+     "iopub.status.idle": "2026-08-03T04:24:26.665144Z",
+     "shell.execute_reply": "2026-08-03T04:24:26.664745Z"
     }
    },
    "outputs": [
@@ -645,13 +847,13 @@
   {
    "cell_type": "code",
    "execution_count": 10,
-   "id": "f62c5b33",
+   "id": "4eec6f54",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:27.464931Z",
-     "iopub.status.busy": "2026-08-03T03:45:27.464846Z",
-     "iopub.status.idle": "2026-08-03T03:45:27.467203Z",
-     "shell.execute_reply": "2026-08-03T03:45:27.466891Z"
+     "iopub.execute_input": "2026-08-03T04:24:26.665968Z",
+     "iopub.status.busy": "2026-08-03T04:24:26.665883Z",
+     "iopub.status.idle": "2026-08-03T04:24:26.668198Z",
+     "shell.execute_reply": "2026-08-03T04:24:26.667882Z"
     }
    },
    "outputs": [
@@ -674,13 +876,13 @@
   {
    "cell_type": "code",
    "execution_count": 11,
-   "id": "c2f7c170",
+   "id": "41ca49ea",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:27.467928Z",
-     "iopub.status.busy": "2026-08-03T03:45:27.467838Z",
-     "iopub.status.idle": "2026-08-03T03:45:27.469858Z",
-     "shell.execute_reply": "2026-08-03T03:45:27.469534Z"
+     "iopub.execute_input": "2026-08-03T04:24:26.668925Z",
+     "iopub.status.busy": "2026-08-03T04:24:26.668847Z",
+     "iopub.status.idle": "2026-08-03T04:24:26.670788Z",
+     "shell.execute_reply": "2026-08-03T04:24:26.670466Z"
     }
    },
    "outputs": [
@@ -701,7 +903,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "a1320c26",
+   "id": "68643c9f",
    "metadata": {},
    "source": [
     "```{warning}\n",
@@ -732,13 +934,13 @@
   {
    "cell_type": "code",
    "execution_count": 12,
-   "id": "d1139963",
+   "id": "e8b1a41c",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:27.470563Z",
-     "iopub.status.busy": "2026-08-03T03:45:27.470483Z",
-     "iopub.status.idle": "2026-08-03T03:45:27.480588Z",
-     "shell.execute_reply": "2026-08-03T03:45:27.480254Z"
+     "iopub.execute_input": "2026-08-03T04:24:26.671497Z",
+     "iopub.status.busy": "2026-08-03T04:24:26.671420Z",
+     "iopub.status.idle": "2026-08-03T04:24:26.681496Z",
+     "shell.execute_reply": "2026-08-03T04:24:26.681068Z"
     }
    },
    "outputs": [
@@ -809,7 +1011,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "67fb5017",
+   "id": "7afbc6d7",
    "metadata": {},
    "source": [
     "## From structures you already have"
@@ -818,13 +1020,13 @@
   {
    "cell_type": "code",
    "execution_count": 13,
-   "id": "1bc35113",
+   "id": "4547f216",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:27.481324Z",
-     "iopub.status.busy": "2026-08-03T03:45:27.481237Z",
-     "iopub.status.idle": "2026-08-03T03:45:27.488948Z",
-     "shell.execute_reply": "2026-08-03T03:45:27.488609Z"
+     "iopub.execute_input": "2026-08-03T04:24:26.682431Z",
+     "iopub.status.busy": "2026-08-03T04:24:26.682317Z",
+     "iopub.status.idle": "2026-08-03T04:24:26.689945Z",
+     "shell.execute_reply": "2026-08-03T04:24:26.689599Z"
     }
    },
    "outputs": [
@@ -897,7 +1099,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "a7fa03a0",
+   "id": "b9b94856",
    "metadata": {},
    "source": [
     "Pass a DataFrame and it becomes `obs`, aligned by position.\n",
@@ -911,13 +1113,13 @@
   {
    "cell_type": "code",
    "execution_count": 14,
-   "id": "f251ed46",
+   "id": "4b178497",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:27.489665Z",
-     "iopub.status.busy": "2026-08-03T03:45:27.489584Z",
-     "iopub.status.idle": "2026-08-03T03:45:27.496005Z",
-     "shell.execute_reply": "2026-08-03T03:45:27.495652Z"
+     "iopub.execute_input": "2026-08-03T04:24:26.690672Z",
+     "iopub.status.busy": "2026-08-03T04:24:26.690592Z",
+     "iopub.status.idle": "2026-08-03T04:24:26.696879Z",
+     "shell.execute_reply": "2026-08-03T04:24:26.696507Z"
     }
    },
    "outputs": [
@@ -946,7 +1148,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "2e5257a0",
+   "id": "7f26bfe7",
    "metadata": {},
    "source": [
     "## From ASE\n",
@@ -958,13 +1160,13 @@
   {
    "cell_type": "code",
    "execution_count": 15,
-   "id": "f6cf1504",
+   "id": "c60804cc",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:27.496726Z",
-     "iopub.status.busy": "2026-08-03T03:45:27.496644Z",
-     "iopub.status.idle": "2026-08-03T03:45:27.563200Z",
-     "shell.execute_reply": "2026-08-03T03:45:27.562723Z"
+     "iopub.execute_input": "2026-08-03T04:24:26.697737Z",
+     "iopub.status.busy": "2026-08-03T04:24:26.697629Z",
+     "iopub.status.idle": "2026-08-03T04:24:26.751847Z",
+     "shell.execute_reply": "2026-08-03T04:24:26.751408Z"
     }
    },
    "outputs": [
@@ -1033,7 +1235,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "4a9fc4a0",
+   "id": "bb19d698",
    "metadata": {},
    "source": [
     "### From a trajectory or structure file\n",
@@ -1046,13 +1248,13 @@
   {
    "cell_type": "code",
    "execution_count": 16,
-   "id": "ac24c176",
+   "id": "435e1bab",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:27.563984Z",
-     "iopub.status.busy": "2026-08-03T03:45:27.563898Z",
-     "iopub.status.idle": "2026-08-03T03:45:27.584339Z",
-     "shell.execute_reply": "2026-08-03T03:45:27.583966Z"
+     "iopub.execute_input": "2026-08-03T04:24:26.752717Z",
+     "iopub.status.busy": "2026-08-03T04:24:26.752626Z",
+     "iopub.status.idle": "2026-08-03T04:24:26.771615Z",
+     "shell.execute_reply": "2026-08-03T04:24:26.771252Z"
     }
    },
    "outputs": [
@@ -1135,7 +1337,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c8085f2b",
+   "id": "fbc7105e",
    "metadata": {},
    "source": [
     "## CIFs, out and back\n",
@@ -1146,20 +1348,20 @@
   {
    "cell_type": "code",
    "execution_count": 17,
-   "id": "b78beec3",
+   "id": "08ff0d46",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:27.585098Z",
-     "iopub.status.busy": "2026-08-03T03:45:27.585013Z",
-     "iopub.status.idle": "2026-08-03T03:45:27.603888Z",
-     "shell.execute_reply": "2026-08-03T03:45:27.603540Z"
+     "iopub.execute_input": "2026-08-03T04:24:26.772612Z",
+     "iopub.status.busy": "2026-08-03T04:24:26.772523Z",
+     "iopub.status.idle": "2026-08-03T04:24:26.795196Z",
+     "shell.execute_reply": "2026-08-03T04:24:26.794790Z"
     }
    },
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "['0.cif', '1.cif', '2.cif']"
+       "['0.cif', '1.cif', '10.cif', '11.cif', '12.cif', '13.cif']"
       ]
      },
      "execution_count": 17,
@@ -1175,13 +1377,13 @@
   {
    "cell_type": "code",
    "execution_count": 18,
-   "id": "af221c70",
+   "id": "2525a7fc",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:27.604638Z",
-     "iopub.status.busy": "2026-08-03T03:45:27.604554Z",
-     "iopub.status.idle": "2026-08-03T03:45:27.617931Z",
-     "shell.execute_reply": "2026-08-03T03:45:27.617582Z"
+     "iopub.execute_input": "2026-08-03T04:24:26.796044Z",
+     "iopub.status.busy": "2026-08-03T04:24:26.795959Z",
+     "iopub.status.idle": "2026-08-03T04:24:26.826298Z",
+     "shell.execute_reply": "2026-08-03T04:24:26.825883Z"
     }
    },
    "outputs": [
@@ -1216,19 +1418,31 @@
        "      <th>0</th>\n",
        "      <td>AlNi</td>\n",
        "      <td>2</td>\n",
-       "      <td>5.864</td>\n",
+       "      <td>5.914</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>1</th>\n",
        "      <td>AlNi</td>\n",
        "      <td>2</td>\n",
-       "      <td>5.864</td>\n",
+       "      <td>5.920</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>2</th>\n",
        "      <td>AlNi</td>\n",
        "      <td>2</td>\n",
-       "      <td>5.878</td>\n",
+       "      <td>5.769</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>3</th>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>2</td>\n",
+       "      <td>5.939</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>4</th>\n",
+       "      <td>AlNi</td>\n",
+       "      <td>2</td>\n",
+       "      <td>5.920</td>\n",
        "    </tr>\n",
        "  </tbody>\n",
        "</table>\n",
@@ -1236,9 +1450,11 @@
       ],
       "text/plain": [
        "  formula  nsites  density\n",
-       "0    AlNi       2    5.864\n",
-       "1    AlNi       2    5.864\n",
-       "2    AlNi       2    5.878"
+       "0    AlNi       2    5.914\n",
+       "1    AlNi       2    5.920\n",
+       "2    AlNi       2    5.769\n",
+       "3    AlNi       2    5.939\n",
+       "4    AlNi       2    5.920"
       ]
      },
      "execution_count": 18,
@@ -1254,7 +1470,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "9de3b225",
+   "id": "b390ed02",
    "metadata": {},
    "source": [
     "Out and back with the formulas intact. `to_cif` names each file from its row,\n",
@@ -1266,13 +1482,13 @@
   {
    "cell_type": "code",
    "execution_count": 19,
-   "id": "86aa06e0",
+   "id": "aeb5dda5",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:27.618667Z",
-     "iopub.status.busy": "2026-08-03T03:45:27.618583Z",
-     "iopub.status.idle": "2026-08-03T03:45:27.621332Z",
-     "shell.execute_reply": "2026-08-03T03:45:27.620962Z"
+     "iopub.execute_input": "2026-08-03T04:24:26.827184Z",
+     "iopub.status.busy": "2026-08-03T04:24:26.827068Z",
+     "iopub.status.idle": "2026-08-03T04:24:26.829959Z",
+     "shell.execute_reply": "2026-08-03T04:24:26.829566Z"
     }
    },
    "outputs": [
@@ -1296,13 +1512,13 @@
   {
    "cell_type": "code",
    "execution_count": 20,
-   "id": "e98abe40",
+   "id": "aa32250c",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:27.622068Z",
-     "iopub.status.busy": "2026-08-03T03:45:27.621981Z",
-     "iopub.status.idle": "2026-08-03T03:45:27.624376Z",
-     "shell.execute_reply": "2026-08-03T03:45:27.624032Z"
+     "iopub.execute_input": "2026-08-03T04:24:26.830785Z",
+     "iopub.status.busy": "2026-08-03T04:24:26.830695Z",
+     "iopub.status.idle": "2026-08-03T04:24:26.833000Z",
+     "shell.execute_reply": "2026-08-03T04:24:26.832662Z"
     }
    },
    "outputs": [
@@ -1324,7 +1540,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "37ee2ce6",
+   "id": "c6cfc5fe",
    "metadata": {},
    "source": [
     "And the object itself is an ordinary `AnnData`, so `write_h5ad` is the archive\n",
@@ -1341,13 +1557,13 @@
   {
    "cell_type": "code",
    "execution_count": 21,
-   "id": "7c4dfba6",
+   "id": "f83dba3c",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:27.625071Z",
-     "iopub.status.busy": "2026-08-03T03:45:27.624989Z",
-     "iopub.status.idle": "2026-08-03T03:45:27.630109Z",
-     "shell.execute_reply": "2026-08-03T03:45:27.629766Z"
+     "iopub.execute_input": "2026-08-03T04:24:26.833692Z",
+     "iopub.status.busy": "2026-08-03T04:24:26.833615Z",
+     "iopub.status.idle": "2026-08-03T04:24:26.838701Z",
+     "shell.execute_reply": "2026-08-03T04:24:26.838361Z"
     }
    },
    "outputs": [
@@ -1380,13 +1596,13 @@
   {
    "cell_type": "code",
    "execution_count": 22,
-   "id": "76a7d188",
+   "id": "9bedc37c",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:27.630815Z",
-     "iopub.status.busy": "2026-08-03T03:45:27.630731Z",
-     "iopub.status.idle": "2026-08-03T03:45:27.636890Z",
-     "shell.execute_reply": "2026-08-03T03:45:27.636546Z"
+     "iopub.execute_input": "2026-08-03T04:24:26.839472Z",
+     "iopub.status.busy": "2026-08-03T04:24:26.839345Z",
+     "iopub.status.idle": "2026-08-03T04:24:26.845493Z",
+     "shell.execute_reply": "2026-08-03T04:24:26.845112Z"
     }
    },
    "outputs": [
@@ -1414,13 +1630,13 @@
   {
    "cell_type": "code",
    "execution_count": 23,
-   "id": "a72822f1",
+   "id": "f67aef0b",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:27.637592Z",
-     "iopub.status.busy": "2026-08-03T03:45:27.637510Z",
-     "iopub.status.idle": "2026-08-03T03:45:27.639854Z",
-     "shell.execute_reply": "2026-08-03T03:45:27.639494Z"
+     "iopub.execute_input": "2026-08-03T04:24:26.846321Z",
+     "iopub.status.busy": "2026-08-03T04:24:26.846219Z",
+     "iopub.status.idle": "2026-08-03T04:24:26.848571Z",
+     "shell.execute_reply": "2026-08-03T04:24:26.848233Z"
     }
    },
    "outputs": [
@@ -1442,7 +1658,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "69a289df",
+   "id": "a56cc8fb",
    "metadata": {},
    "source": [
     "```{note}\n",
@@ -1457,13 +1673,13 @@
   {
    "cell_type": "code",
    "execution_count": 24,
-   "id": "29fd3c96",
+   "id": "0be21833",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:27.640670Z",
-     "iopub.status.busy": "2026-08-03T03:45:27.640587Z",
-     "iopub.status.idle": "2026-08-03T03:45:27.642509Z",
-     "shell.execute_reply": "2026-08-03T03:45:27.642167Z"
+     "iopub.execute_input": "2026-08-03T04:24:26.849255Z",
+     "iopub.status.busy": "2026-08-03T04:24:26.849168Z",
+     "iopub.status.idle": "2026-08-03T04:24:26.850997Z",
+     "shell.execute_reply": "2026-08-03T04:24:26.850667Z"
     }
    },
    "outputs": [
@@ -1471,11 +1687,11 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "matverse dataset: 3 materials x 2 elements\n",
+      "matverse dataset: 15 materials x 2 elements\n",
       "  elements   Al, Ni\n",
       "  structures input\n",
       "  levels\n",
-      "    jarvis           OPTIMADE provider jarvis\n",
+      "    oqmd             OPTIMADE provider oqmd\n",
       "  provenance 4 operations\n",
       "    data.from_optimade\n",
       "    pp.describe(source='input')\n",
@@ -1490,7 +1706,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "5a7e8f52",
+   "id": "47f683f6",
    "metadata": {},
    "source": [
     "```{seealso}\n",
diff --git a/matverse_guide/docs/tutorials/defects_and_diffusion.ipynb b/matverse_guide/docs/tutorials/defects_and_diffusion.ipynb
index 255a1e9..d19f7ee 100644
--- a/matverse_guide/docs/tutorials/defects_and_diffusion.ipynb
+++ b/matverse_guide/docs/tutorials/defects_and_diffusion.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "e5b6e923",
+   "id": "5a9c140a",
    "metadata": {},
    "source": [
     "# Defects and diffusion\n",
@@ -25,13 +25,13 @@
   {
    "cell_type": "code",
    "execution_count": 1,
-   "id": "e1f67b2b",
+   "id": "72f9d12e",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:26.028418Z",
-     "iopub.status.busy": "2026-08-03T03:41:26.028337Z",
-     "iopub.status.idle": "2026-08-03T03:41:29.045335Z",
-     "shell.execute_reply": "2026-08-03T03:41:29.044921Z"
+     "iopub.execute_input": "2026-08-03T04:20:27.060773Z",
+     "iopub.status.busy": "2026-08-03T04:20:27.060641Z",
+     "iopub.status.idle": "2026-08-03T04:20:30.015208Z",
+     "shell.execute_reply": "2026-08-03T04:20:30.014732Z"
     }
    },
    "outputs": [
@@ -62,7 +62,7 @@
       " / / / / / / /_/ / /_ | |/ /  __/ /  (__  )  __/\n",
       "/_/ /_/ /_/\\__,_/\\__/ |___/\\___/_/  /____/\\___/\n",
       "\n",
-      "🔖 Version: 0.1.71   🧮 Functions: 211   📚 Tutorials: https://matverse.readthedocs.io/\n",
+      "🔖 Version: 0.1.71   🧮 Functions: 212   📚 Tutorials: https://matverse.readthedocs.io/\n",
       "✅ set_style complete.\n",
       "\n"
      ]
@@ -78,7 +78,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "f8116eeb",
+   "id": "8859f0f0",
    "metadata": {},
    "source": [
     "## Loading a dataset\n",
@@ -90,13 +90,13 @@
   {
    "cell_type": "code",
    "execution_count": 2,
-   "id": "3736e9aa",
+   "id": "88f226ce",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:29.046584Z",
-     "iopub.status.busy": "2026-08-03T03:41:29.046335Z",
-     "iopub.status.idle": "2026-08-03T03:41:29.093829Z",
-     "shell.execute_reply": "2026-08-03T03:41:29.093457Z"
+     "iopub.execute_input": "2026-08-03T04:20:30.016282Z",
+     "iopub.status.busy": "2026-08-03T04:20:30.016035Z",
+     "iopub.status.idle": "2026-08-03T04:20:30.064944Z",
+     "shell.execute_reply": "2026-08-03T04:20:30.064548Z"
     }
    },
    "outputs": [
@@ -158,7 +158,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "e8e6bd0f",
+   "id": "6bc9c1e7",
    "metadata": {},
    "source": [
     "### Two ways to deform a cell before you break it\n",
@@ -172,13 +172,13 @@
   {
    "cell_type": "code",
    "execution_count": 3,
-   "id": "8b506ef4",
+   "id": "a87dffff",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:29.094913Z",
-     "iopub.status.busy": "2026-08-03T03:41:29.094751Z",
-     "iopub.status.idle": "2026-08-03T03:41:29.100251Z",
-     "shell.execute_reply": "2026-08-03T03:41:29.099853Z"
+     "iopub.execute_input": "2026-08-03T04:20:30.065798Z",
+     "iopub.status.busy": "2026-08-03T04:20:30.065697Z",
+     "iopub.status.idle": "2026-08-03T04:20:30.070990Z",
+     "shell.execute_reply": "2026-08-03T04:20:30.070603Z"
     }
    },
    "outputs": [
@@ -203,13 +203,13 @@
   {
    "cell_type": "code",
    "execution_count": 4,
-   "id": "bea8889f",
+   "id": "e0efb122",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:29.101003Z",
-     "iopub.status.busy": "2026-08-03T03:41:29.100913Z",
-     "iopub.status.idle": "2026-08-03T03:41:29.104091Z",
-     "shell.execute_reply": "2026-08-03T03:41:29.103768Z"
+     "iopub.execute_input": "2026-08-03T04:20:30.071846Z",
+     "iopub.status.busy": "2026-08-03T04:20:30.071704Z",
+     "iopub.status.idle": "2026-08-03T04:20:30.074865Z",
+     "shell.execute_reply": "2026-08-03T04:20:30.074539Z"
     }
    },
    "outputs": [
@@ -230,7 +230,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "e70265df",
+   "id": "f0fd27ae",
    "metadata": {},
    "source": [
     "## Enumerating the defects\n",
@@ -244,13 +244,13 @@
   {
    "cell_type": "code",
    "execution_count": 5,
-   "id": "9f152030",
+   "id": "b4565176",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:29.104805Z",
-     "iopub.status.busy": "2026-08-03T03:41:29.104720Z",
-     "iopub.status.idle": "2026-08-03T03:41:29.145238Z",
-     "shell.execute_reply": "2026-08-03T03:41:29.144846Z"
+     "iopub.execute_input": "2026-08-03T04:20:30.075684Z",
+     "iopub.status.busy": "2026-08-03T04:20:30.075598Z",
+     "iopub.status.idle": "2026-08-03T04:20:30.116747Z",
+     "shell.execute_reply": "2026-08-03T04:20:30.116366Z"
     }
    },
    "outputs": [
@@ -314,7 +314,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "2df91b82",
+   "id": "4425a681",
    "metadata": {},
    "source": [
     "```{note}\n",
@@ -335,13 +335,13 @@
   {
    "cell_type": "code",
    "execution_count": 6,
-   "id": "17be3e57",
+   "id": "81d41fa0",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:29.146139Z",
-     "iopub.status.busy": "2026-08-03T03:41:29.145981Z",
-     "iopub.status.idle": "2026-08-03T03:41:29.271830Z",
-     "shell.execute_reply": "2026-08-03T03:41:29.271402Z"
+     "iopub.execute_input": "2026-08-03T04:20:30.117671Z",
+     "iopub.status.busy": "2026-08-03T04:20:30.117532Z",
+     "iopub.status.idle": "2026-08-03T04:20:30.244021Z",
+     "shell.execute_reply": "2026-08-03T04:20:30.243589Z"
     }
    },
    "outputs": [
@@ -401,7 +401,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "25dea9b9",
+   "id": "d5e9cc26",
    "metadata": {},
    "source": [
     "```{note}\n",
@@ -420,7 +420,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "5f536e19",
+   "id": "57f594e2",
    "metadata": {},
    "source": [
     "### Two kinds that are not a site you already have\n",
@@ -438,13 +438,13 @@
   {
    "cell_type": "code",
    "execution_count": 7,
-   "id": "fc9b658b",
+   "id": "07551b14",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:29.272657Z",
-     "iopub.status.busy": "2026-08-03T03:41:29.272565Z",
-     "iopub.status.idle": "2026-08-03T03:41:31.650168Z",
-     "shell.execute_reply": "2026-08-03T03:41:31.649683Z"
+     "iopub.execute_input": "2026-08-03T04:20:30.245063Z",
+     "iopub.status.busy": "2026-08-03T04:20:30.244937Z",
+     "iopub.status.idle": "2026-08-03T04:20:32.757919Z",
+     "shell.execute_reply": "2026-08-03T04:20:32.757453Z"
     }
    },
    "outputs": [
@@ -479,42 +479,42 @@
        "    <tr>\n",
        "      <th>0</th>\n",
        "      <td>antisite</td>\n",
-       "      <td>Li</td>\n",
+       "      <td>Fe</td>\n",
        "      <td>O</td>\n",
        "      <td>168</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>1</th>\n",
        "      <td>antisite</td>\n",
-       "      <td>Li</td>\n",
-       "      <td>O</td>\n",
+       "      <td>Fe</td>\n",
+       "      <td>P</td>\n",
        "      <td>168</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>2</th>\n",
        "      <td>antisite</td>\n",
+       "      <td>Fe</td>\n",
        "      <td>Li</td>\n",
-       "      <td>P</td>\n",
        "      <td>168</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>3</th>\n",
        "      <td>antisite</td>\n",
-       "      <td>Li</td>\n",
-       "      <td>P</td>\n",
+       "      <td>O</td>\n",
+       "      <td>Fe</td>\n",
        "      <td>168</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>4</th>\n",
        "      <td>antisite</td>\n",
-       "      <td>Li</td>\n",
+       "      <td>O</td>\n",
        "      <td>Fe</td>\n",
        "      <td>168</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>5</th>\n",
        "      <td>antisite</td>\n",
-       "      <td>Li</td>\n",
+       "      <td>O</td>\n",
        "      <td>Fe</td>\n",
        "      <td>168</td>\n",
        "    </tr>\n",
@@ -524,12 +524,12 @@
       ],
       "text/plain": [
        "     defect removed added  nsites\n",
-       "0  antisite      Li     O     168\n",
-       "1  antisite      Li     O     168\n",
-       "2  antisite      Li     P     168\n",
-       "3  antisite      Li     P     168\n",
-       "4  antisite      Li    Fe     168\n",
-       "5  antisite      Li    Fe     168"
+       "0  antisite      Fe     O     168\n",
+       "1  antisite      Fe     P     168\n",
+       "2  antisite      Fe    Li     168\n",
+       "3  antisite       O    Fe     168\n",
+       "4  antisite       O    Fe     168\n",
+       "5  antisite       O    Fe     168"
       ]
      },
      "execution_count": 7,
@@ -548,7 +548,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "f7c54ad3",
+   "id": "17528f98",
    "metadata": {},
    "source": [
     "Twenty-four antisites from a four-species cathode, each an ordered swap — Fe on\n",
@@ -561,13 +561,13 @@
   {
    "cell_type": "code",
    "execution_count": 8,
-   "id": "ac8b8650",
+   "id": "13701efc",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:31.651135Z",
-     "iopub.status.busy": "2026-08-03T03:41:31.651025Z",
-     "iopub.status.idle": "2026-08-03T03:41:40.842630Z",
-     "shell.execute_reply": "2026-08-03T03:41:40.842069Z"
+     "iopub.execute_input": "2026-08-03T04:20:32.758905Z",
+     "iopub.status.busy": "2026-08-03T04:20:32.758802Z",
+     "iopub.status.idle": "2026-08-03T04:20:42.007225Z",
+     "shell.execute_reply": "2026-08-03T04:20:42.006703Z"
     }
    },
    "outputs": [
@@ -648,7 +648,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "8a52daa6",
+   "id": "8d642691",
    "metadata": {},
    "source": [
     "One more atom than the host supercell, which is what an interstitial is.\n",
@@ -663,7 +663,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "5142d65d",
+   "id": "e2916c46",
    "metadata": {},
    "source": [
     "The raw energy of a cell with one atom missing is not a formation energy. A\n",
@@ -679,13 +679,13 @@
   {
    "cell_type": "code",
    "execution_count": 9,
-   "id": "92949963",
+   "id": "a8ae5e5d",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:40.843704Z",
-     "iopub.status.busy": "2026-08-03T03:41:40.843600Z",
-     "iopub.status.idle": "2026-08-03T03:41:40.890140Z",
-     "shell.execute_reply": "2026-08-03T03:41:40.889724Z"
+     "iopub.execute_input": "2026-08-03T04:20:42.008364Z",
+     "iopub.status.busy": "2026-08-03T04:20:42.008259Z",
+     "iopub.status.idle": "2026-08-03T04:20:42.054796Z",
+     "shell.execute_reply": "2026-08-03T04:20:42.054384Z"
     }
    },
    "outputs": [
@@ -706,7 +706,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "7819023f",
+   "id": "aa1c9f7a",
    "metadata": {},
    "source": [
     "An elemental solid has no window — copper in equilibrium with copper fixes its\n",
@@ -718,13 +718,13 @@
   {
    "cell_type": "code",
    "execution_count": 10,
-   "id": "65857e5d",
+   "id": "b6591c8f",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:40.891012Z",
-     "iopub.status.busy": "2026-08-03T03:41:40.890919Z",
-     "iopub.status.idle": "2026-08-03T03:41:40.893787Z",
-     "shell.execute_reply": "2026-08-03T03:41:40.893444Z"
+     "iopub.execute_input": "2026-08-03T04:20:42.055620Z",
+     "iopub.status.busy": "2026-08-03T04:20:42.055529Z",
+     "iopub.status.idle": "2026-08-03T04:20:42.058372Z",
+     "shell.execute_reply": "2026-08-03T04:20:42.058024Z"
     }
    },
    "outputs": [
@@ -751,7 +751,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "a668b615",
+   "id": "3d037463",
    "metadata": {},
    "source": [
     "**1.314 eV**, against roughly 1.3 eV measured for copper by positron\n",
@@ -776,13 +776,13 @@
   {
    "cell_type": "code",
    "execution_count": 11,
-   "id": "ab6181b7",
+   "id": "e1ffa8a7",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:40.894564Z",
-     "iopub.status.busy": "2026-08-03T03:41:40.894425Z",
-     "iopub.status.idle": "2026-08-03T03:41:40.898192Z",
-     "shell.execute_reply": "2026-08-03T03:41:40.897842Z"
+     "iopub.execute_input": "2026-08-03T04:20:42.059112Z",
+     "iopub.status.busy": "2026-08-03T04:20:42.059024Z",
+     "iopub.status.idle": "2026-08-03T04:20:42.062792Z",
+     "shell.execute_reply": "2026-08-03T04:20:42.062442Z"
     }
    },
    "outputs": [
@@ -809,13 +809,13 @@
   {
    "cell_type": "code",
    "execution_count": 12,
-   "id": "0ba1af7c",
+   "id": "1dbe77bd",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:40.898899Z",
-     "iopub.status.busy": "2026-08-03T03:41:40.898815Z",
-     "iopub.status.idle": "2026-08-03T03:41:41.024808Z",
-     "shell.execute_reply": "2026-08-03T03:41:41.024430Z"
+     "iopub.execute_input": "2026-08-03T04:20:42.063592Z",
+     "iopub.status.busy": "2026-08-03T04:20:42.063459Z",
+     "iopub.status.idle": "2026-08-03T04:20:42.190579Z",
+     "shell.execute_reply": "2026-08-03T04:20:42.190183Z"
     }
    },
    "outputs": [
@@ -859,13 +859,13 @@
   {
    "cell_type": "code",
    "execution_count": 13,
-   "id": "7174d874",
+   "id": "265a367f",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:41.025763Z",
-     "iopub.status.busy": "2026-08-03T03:41:41.025662Z",
-     "iopub.status.idle": "2026-08-03T03:41:41.030231Z",
-     "shell.execute_reply": "2026-08-03T03:41:41.029842Z"
+     "iopub.execute_input": "2026-08-03T04:20:42.191422Z",
+     "iopub.status.busy": "2026-08-03T04:20:42.191330Z",
+     "iopub.status.idle": "2026-08-03T04:20:42.195905Z",
+     "shell.execute_reply": "2026-08-03T04:20:42.195579Z"
     }
    },
    "outputs": [
@@ -923,7 +923,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "f02283a7",
+   "id": "d1fb6b1c",
    "metadata": {},
    "source": [
     "Each straight segment is one charge state, and its slope is the charge; the\n",
@@ -948,7 +948,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "ebac88dd",
+   "id": "95a8e341",
    "metadata": {},
    "source": [
     "### The charged states are lying, and by how much\n",
@@ -966,13 +966,13 @@
   {
    "cell_type": "code",
    "execution_count": 14,
-   "id": "c0da5caa",
+   "id": "30ea0f72",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:41.031038Z",
-     "iopub.status.busy": "2026-08-03T03:41:41.030875Z",
-     "iopub.status.idle": "2026-08-03T03:41:41.110003Z",
-     "shell.execute_reply": "2026-08-03T03:41:41.109600Z"
+     "iopub.execute_input": "2026-08-03T04:20:42.196652Z",
+     "iopub.status.busy": "2026-08-03T04:20:42.196564Z",
+     "iopub.status.idle": "2026-08-03T04:20:42.276149Z",
+     "shell.execute_reply": "2026-08-03T04:20:42.275728Z"
     }
    },
    "outputs": [
@@ -1009,7 +1009,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "d7abd744",
+   "id": "d4cda425",
    "metadata": {},
    "source": [
     "Zero shift at the valence band maximum and a growing one across the gap, which\n",
@@ -1056,7 +1056,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "6941f372",
+   "id": "00ee493d",
    "metadata": {},
    "source": [
     "## What it costs to move\n",
@@ -1071,13 +1071,13 @@
   {
    "cell_type": "code",
    "execution_count": 15,
-   "id": "732d7f03",
+   "id": "0f24a6ca",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:41.110883Z",
-     "iopub.status.busy": "2026-08-03T03:41:41.110739Z",
-     "iopub.status.idle": "2026-08-03T03:41:41.119355Z",
-     "shell.execute_reply": "2026-08-03T03:41:41.118932Z"
+     "iopub.execute_input": "2026-08-03T04:20:42.276967Z",
+     "iopub.status.busy": "2026-08-03T04:20:42.276877Z",
+     "iopub.status.idle": "2026-08-03T04:20:42.285500Z",
+     "shell.execute_reply": "2026-08-03T04:20:42.285134Z"
     }
    },
    "outputs": [
@@ -1134,7 +1134,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "35c3cc86",
+   "id": "6e5215b3",
    "metadata": {},
    "source": [
     "2.556 Å is the nearest-neighbour distance in copper, `a/√2`, which is what a\n",
@@ -1158,13 +1158,13 @@
   {
    "cell_type": "code",
    "execution_count": 16,
-   "id": "cf398508",
+   "id": "e191d233",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:41.120066Z",
-     "iopub.status.busy": "2026-08-03T03:41:41.119987Z",
-     "iopub.status.idle": "2026-08-03T03:41:41.154851Z",
-     "shell.execute_reply": "2026-08-03T03:41:41.154481Z"
+     "iopub.execute_input": "2026-08-03T04:20:42.286370Z",
+     "iopub.status.busy": "2026-08-03T04:20:42.286254Z",
+     "iopub.status.idle": "2026-08-03T04:20:42.322462Z",
+     "shell.execute_reply": "2026-08-03T04:20:42.321993Z"
     }
    },
    "outputs": [
@@ -1197,7 +1197,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "915fcbb9",
+   "id": "3a1ba399",
    "metadata": {},
    "source": [
     "`key_added` matters here. Without it the second relaxation would overwrite the\n",
@@ -1213,13 +1213,13 @@
   {
    "cell_type": "code",
    "execution_count": 17,
-   "id": "5e47d74a",
+   "id": "74653580",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:41.155590Z",
-     "iopub.status.busy": "2026-08-03T03:41:41.155504Z",
-     "iopub.status.idle": "2026-08-03T03:41:42.131370Z",
-     "shell.execute_reply": "2026-08-03T03:41:42.130949Z"
+     "iopub.execute_input": "2026-08-03T04:20:42.323257Z",
+     "iopub.status.busy": "2026-08-03T04:20:42.323163Z",
+     "iopub.status.idle": "2026-08-03T04:20:43.304318Z",
+     "shell.execute_reply": "2026-08-03T04:20:43.303870Z"
     }
    },
    "outputs": [
@@ -1282,7 +1282,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "bbb7301f",
+   "id": "b0016411",
    "metadata": {},
    "source": [
     "**0.754 eV against a literature value of about 0.70 eV.** For a potential that\n",
@@ -1305,13 +1305,13 @@
   {
    "cell_type": "code",
    "execution_count": 18,
-   "id": "e53c2873",
+   "id": "1789a729",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:42.132244Z",
-     "iopub.status.busy": "2026-08-03T03:41:42.132152Z",
-     "iopub.status.idle": "2026-08-03T03:41:42.254717Z",
-     "shell.execute_reply": "2026-08-03T03:41:42.254305Z"
+     "iopub.execute_input": "2026-08-03T04:20:43.305328Z",
+     "iopub.status.busy": "2026-08-03T04:20:43.305205Z",
+     "iopub.status.idle": "2026-08-03T04:20:43.429449Z",
+     "shell.execute_reply": "2026-08-03T04:20:43.429005Z"
     }
    },
    "outputs": [
@@ -1349,7 +1349,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "83d6c2f3",
+   "id": "d42dd6a6",
    "metadata": {},
    "source": [
     "The path rises to a single saddle and comes back down, which is what a\n",
@@ -1373,13 +1373,13 @@
   {
    "cell_type": "code",
    "execution_count": 19,
-   "id": "da3600e4",
+   "id": "640d5869",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:42.255598Z",
-     "iopub.status.busy": "2026-08-03T03:41:42.255509Z",
-     "iopub.status.idle": "2026-08-03T03:41:42.261269Z",
-     "shell.execute_reply": "2026-08-03T03:41:42.260914Z"
+     "iopub.execute_input": "2026-08-03T04:20:43.430380Z",
+     "iopub.status.busy": "2026-08-03T04:20:43.430227Z",
+     "iopub.status.idle": "2026-08-03T04:20:43.436048Z",
+     "shell.execute_reply": "2026-08-03T04:20:43.435699Z"
     }
    },
    "outputs": [
@@ -1474,13 +1474,13 @@
   {
    "cell_type": "code",
    "execution_count": 20,
-   "id": "7eee09b4",
+   "id": "ddc850c0",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:42.261982Z",
-     "iopub.status.busy": "2026-08-03T03:41:42.261900Z",
-     "iopub.status.idle": "2026-08-03T03:41:42.626005Z",
-     "shell.execute_reply": "2026-08-03T03:41:42.625599Z"
+     "iopub.execute_input": "2026-08-03T04:20:43.436805Z",
+     "iopub.status.busy": "2026-08-03T04:20:43.436720Z",
+     "iopub.status.idle": "2026-08-03T04:20:43.809372Z",
+     "shell.execute_reply": "2026-08-03T04:20:43.808881Z"
     }
    },
    "outputs": [
@@ -1520,7 +1520,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "d9c74aeb",
+   "id": "5e6d1ab5",
    "metadata": {},
    "source": [
     "A straight line on this plot is the definition of Arrhenius behaviour, and its\n",
@@ -1540,7 +1540,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "5843c143",
+   "id": "f3f0eb24",
    "metadata": {},
    "source": [
     "## Which barriers are actually worth computing?\n",
@@ -1556,13 +1556,13 @@
   {
    "cell_type": "code",
    "execution_count": 21,
-   "id": "753a0aba",
+   "id": "a654ef21",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:42.626876Z",
-     "iopub.status.busy": "2026-08-03T03:41:42.626785Z",
-     "iopub.status.idle": "2026-08-03T03:41:42.979828Z",
-     "shell.execute_reply": "2026-08-03T03:41:42.979402Z"
+     "iopub.execute_input": "2026-08-03T04:20:43.810414Z",
+     "iopub.status.busy": "2026-08-03T04:20:43.810308Z",
+     "iopub.status.idle": "2026-08-03T04:20:44.167227Z",
+     "shell.execute_reply": "2026-08-03T04:20:44.166812Z"
     }
    },
    "outputs": [
@@ -1636,7 +1636,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "5fa65389",
+   "id": "56e9a7c8",
    "metadata": {},
    "source": [
     "One hop each. Close-packed lithium has twelve neighbours and they are all the\n",
@@ -1652,13 +1652,13 @@
   {
    "cell_type": "code",
    "execution_count": 22,
-   "id": "1a9e8b6e",
+   "id": "bc8b50ca",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:42.980847Z",
-     "iopub.status.busy": "2026-08-03T03:41:42.980670Z",
-     "iopub.status.idle": "2026-08-03T03:41:42.993673Z",
-     "shell.execute_reply": "2026-08-03T03:41:42.993302Z"
+     "iopub.execute_input": "2026-08-03T04:20:44.168085Z",
+     "iopub.status.busy": "2026-08-03T04:20:44.167997Z",
+     "iopub.status.idle": "2026-08-03T04:20:44.180764Z",
+     "shell.execute_reply": "2026-08-03T04:20:44.180385Z"
     }
    },
    "outputs": [
@@ -1724,7 +1724,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "80f56c46",
+   "id": "bf58b497",
    "metadata": {},
    "source": [
     "Stretching *c* separates the twelve neighbours into four in the basal plane at\n",
@@ -1749,7 +1749,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "757c8431",
+   "id": "fa5cd35d",
    "metadata": {},
    "source": [
     "## Before the barrier: can the ion get out at all?\n",
@@ -1773,13 +1773,13 @@
   {
    "cell_type": "code",
    "execution_count": 23,
-   "id": "257cd162",
+   "id": "e30faf5a",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:42.994517Z",
-     "iopub.status.busy": "2026-08-03T03:41:42.994374Z",
-     "iopub.status.idle": "2026-08-03T03:41:43.337857Z",
-     "shell.execute_reply": "2026-08-03T03:41:43.337404Z"
+     "iopub.execute_input": "2026-08-03T04:20:44.181552Z",
+     "iopub.status.busy": "2026-08-03T04:20:44.181465Z",
+     "iopub.status.idle": "2026-08-03T04:20:44.528770Z",
+     "shell.execute_reply": "2026-08-03T04:20:44.528373Z"
     }
    },
    "outputs": [
@@ -1870,7 +1870,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "fbda8e05",
+   "id": "485fbeea",
    "metadata": {},
    "source": [
     "**3 against 2**, which is the textbook difference between the two: spinel\n",
@@ -1890,13 +1890,13 @@
   {
    "cell_type": "code",
    "execution_count": 24,
-   "id": "8bb9b4d7",
+   "id": "d8a5326a",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:43.338780Z",
-     "iopub.status.busy": "2026-08-03T03:41:43.338616Z",
-     "iopub.status.idle": "2026-08-03T03:41:43.452420Z",
-     "shell.execute_reply": "2026-08-03T03:41:43.452023Z"
+     "iopub.execute_input": "2026-08-03T04:20:44.529703Z",
+     "iopub.status.busy": "2026-08-03T04:20:44.529615Z",
+     "iopub.status.idle": "2026-08-03T04:20:44.645023Z",
+     "shell.execute_reply": "2026-08-03T04:20:44.644610Z"
     }
    },
    "outputs": [
@@ -1979,7 +1979,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "eca49364",
+   "id": "563bc0db",
    "metadata": {},
    "source": [
     "Allow a 5 Å hop and the layered oxide becomes three-dimensional too, because\n",
@@ -1997,7 +1997,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "798cbf0f",
+   "id": "8d212484",
    "metadata": {},
    "source": [
     "## Handing the hop to DFT\n",
@@ -2011,13 +2011,13 @@
   {
    "cell_type": "code",
    "execution_count": 25,
-   "id": "1eed517a",
+   "id": "46f5ffc4",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:43.453249Z",
-     "iopub.status.busy": "2026-08-03T03:41:43.453161Z",
-     "iopub.status.idle": "2026-08-03T03:41:46.189251Z",
-     "shell.execute_reply": "2026-08-03T03:41:46.188787Z"
+     "iopub.execute_input": "2026-08-03T04:20:44.645944Z",
+     "iopub.status.busy": "2026-08-03T04:20:44.645800Z",
+     "iopub.status.idle": "2026-08-03T04:20:44.675915Z",
+     "shell.execute_reply": "2026-08-03T04:20:44.675510Z"
     }
    },
    "outputs": [
@@ -2046,7 +2046,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "148875c0",
+   "id": "0a9c8224",
    "metadata": {},
    "source": [
     "Two of those settings are the reason to use a preset rather than write the file\n",
@@ -2063,7 +2063,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "655788b5",
+   "id": "3d7ec972",
    "metadata": {},
    "source": [
     "## Finding a defect somebody else made\n",
@@ -2080,13 +2080,13 @@
   {
    "cell_type": "code",
    "execution_count": 26,
-   "id": "4e926e5d",
+   "id": "b79ed729",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:46.190151Z",
-     "iopub.status.busy": "2026-08-03T03:41:46.190052Z",
-     "iopub.status.idle": "2026-08-03T03:41:46.205817Z",
-     "shell.execute_reply": "2026-08-03T03:41:46.205423Z"
+     "iopub.execute_input": "2026-08-03T04:20:44.676793Z",
+     "iopub.status.busy": "2026-08-03T04:20:44.676651Z",
+     "iopub.status.idle": "2026-08-03T04:20:44.692348Z",
+     "shell.execute_reply": "2026-08-03T04:20:44.691959Z"
     }
    },
    "outputs": [
@@ -2129,7 +2129,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "8383817b",
+   "id": "8fcbd7ac",
    "metadata": {},
    "source": [
     "The vacancy comes back at the coordinates it was made at, from a cell whose\n",
@@ -2151,7 +2151,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "a60dd440",
+   "id": "d4800f43",
    "metadata": {},
    "source": [
     "## The curve a charge state leaves behind\n",
@@ -2169,13 +2169,13 @@
   {
    "cell_type": "code",
    "execution_count": 27,
-   "id": "7531858a",
+   "id": "661a3b5e",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:46.206661Z",
-     "iopub.status.busy": "2026-08-03T03:41:46.206574Z",
-     "iopub.status.idle": "2026-08-03T03:41:46.214546Z",
-     "shell.execute_reply": "2026-08-03T03:41:46.214065Z"
+     "iopub.execute_input": "2026-08-03T04:20:44.693123Z",
+     "iopub.status.busy": "2026-08-03T04:20:44.693031Z",
+     "iopub.status.idle": "2026-08-03T04:20:44.701049Z",
+     "shell.execute_reply": "2026-08-03T04:20:44.700730Z"
     }
    },
    "outputs": [
@@ -2215,7 +2215,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "87a14c0c",
+   "id": "80d831cb",
    "metadata": {},
    "source": [
     "The frequency is $\\hbar\\sqrt{c}$ with the mass-weighted units carried\n",
@@ -2241,7 +2241,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "897f4878",
+   "id": "f4bf4072",
    "metadata": {},
    "source": [
     "## Is it a killer?\n",
@@ -2258,13 +2258,13 @@
   {
    "cell_type": "code",
    "execution_count": 28,
-   "id": "4d7fff0a",
+   "id": "623dbf39",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:46.215348Z",
-     "iopub.status.busy": "2026-08-03T03:41:46.215261Z",
-     "iopub.status.idle": "2026-08-03T03:41:47.943444Z",
-     "shell.execute_reply": "2026-08-03T03:41:47.942951Z"
+     "iopub.execute_input": "2026-08-03T04:20:44.701861Z",
+     "iopub.status.busy": "2026-08-03T04:20:44.701776Z",
+     "iopub.status.idle": "2026-08-03T04:20:46.410033Z",
+     "shell.execute_reply": "2026-08-03T04:20:46.409593Z"
     }
    },
    "outputs": [
@@ -2335,7 +2335,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "ac161b02",
+   "id": "cc83be34",
    "metadata": {},
    "source": [
     "Doubling the electron–phonon matrix element multiplies the capture rate by\n",
@@ -2349,13 +2349,13 @@
   {
    "cell_type": "code",
    "execution_count": 29,
-   "id": "223f2b29",
+   "id": "7b229628",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:47.944503Z",
-     "iopub.status.busy": "2026-08-03T03:41:47.944336Z",
-     "iopub.status.idle": "2026-08-03T03:41:53.362501Z",
-     "shell.execute_reply": "2026-08-03T03:41:53.362033Z"
+     "iopub.execute_input": "2026-08-03T04:20:46.410965Z",
+     "iopub.status.busy": "2026-08-03T04:20:46.410822Z",
+     "iopub.status.idle": "2026-08-03T04:20:51.768557Z",
+     "shell.execute_reply": "2026-08-03T04:20:51.768099Z"
     }
    },
    "outputs": [
@@ -2420,7 +2420,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "aeca38f0",
+   "id": "0916149f",
    "metadata": {},
    "source": [
     "Orders of magnitude across a few hundred kelvin, which is why a capture\n",
@@ -2444,7 +2444,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "8f301249",
+   "id": "79e42a80",
    "metadata": {},
    "source": [
     "## What the object remembers"
@@ -2453,13 +2453,13 @@
   {
    "cell_type": "code",
    "execution_count": 30,
-   "id": "ff36b0f5",
+   "id": "2e149138",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:53.363490Z",
-     "iopub.status.busy": "2026-08-03T03:41:53.363341Z",
-     "iopub.status.idle": "2026-08-03T03:41:53.365593Z",
-     "shell.execute_reply": "2026-08-03T03:41:53.365263Z"
+     "iopub.execute_input": "2026-08-03T04:20:51.769498Z",
+     "iopub.status.busy": "2026-08-03T04:20:51.769409Z",
+     "iopub.status.idle": "2026-08-03T04:20:51.771484Z",
+     "shell.execute_reply": "2026-08-03T04:20:51.771143Z"
     }
    },
    "outputs": [
@@ -2488,7 +2488,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "4d91b331",
+   "id": "35637132",
    "metadata": {},
    "source": [
     "```{seealso}\n",
diff --git a/matverse_guide/docs/tutorials/disorder.ipynb b/matverse_guide/docs/tutorials/disorder.ipynb
index 570387b..2da3d5d 100644
--- a/matverse_guide/docs/tutorials/disorder.ipynb
+++ b/matverse_guide/docs/tutorials/disorder.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "9cc3f3df",
+   "id": "b5af4495",
    "metadata": {},
    "source": [
     "# Disorder\n",
@@ -24,13 +24,13 @@
   {
    "cell_type": "code",
    "execution_count": 1,
-   "id": "045dd857",
+   "id": "3cfb0a24",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:20.119504Z",
-     "iopub.status.busy": "2026-08-03T03:44:20.119427Z",
-     "iopub.status.idle": "2026-08-03T03:44:23.214143Z",
-     "shell.execute_reply": "2026-08-03T03:44:23.213706Z"
+     "iopub.execute_input": "2026-08-03T04:23:19.572174Z",
+     "iopub.status.busy": "2026-08-03T04:23:19.572096Z",
+     "iopub.status.idle": "2026-08-03T04:23:22.860294Z",
+     "shell.execute_reply": "2026-08-03T04:23:22.859758Z"
     }
    },
    "outputs": [
@@ -61,7 +61,7 @@
       " / / / / / / /_/ / /_ | |/ /  __/ /  (__  )  __/\n",
       "/_/ /_/ /_/\\__,_/\\__/ |___/\\___/_/  /____/\\___/\n",
       "\n",
-      "🔖 Version: 0.1.71   🧮 Functions: 211   📚 Tutorials: https://matverse.readthedocs.io/\n",
+      "🔖 Version: 0.1.71   🧮 Functions: 212   📚 Tutorials: https://matverse.readthedocs.io/\n",
       "✅ set_style complete.\n",
       "\n"
      ]
@@ -77,7 +77,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "19e17982",
+   "id": "063b43d6",
    "metadata": {},
    "source": [
     "## Loading a dataset\n",
@@ -90,13 +90,13 @@
   {
    "cell_type": "code",
    "execution_count": 2,
-   "id": "1f89579f",
+   "id": "8cbebad3",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:23.215496Z",
-     "iopub.status.busy": "2026-08-03T03:44:23.215233Z",
-     "iopub.status.idle": "2026-08-03T03:44:23.272399Z",
-     "shell.execute_reply": "2026-08-03T03:44:23.271986Z"
+     "iopub.execute_input": "2026-08-03T04:23:22.861628Z",
+     "iopub.status.busy": "2026-08-03T04:23:22.861283Z",
+     "iopub.status.idle": "2026-08-03T04:23:22.919062Z",
+     "shell.execute_reply": "2026-08-03T04:23:22.918617Z"
     }
    },
    "outputs": [
@@ -183,7 +183,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "056e3f0e",
+   "id": "d5494918",
    "metadata": {},
    "source": [
     "Note that `mv.pp.describe` reports a formula for all three — a disordered cell\n",
@@ -195,13 +195,13 @@
   {
    "cell_type": "code",
    "execution_count": 3,
-   "id": "11bbbf55",
+   "id": "9b7699b2",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:23.273231Z",
-     "iopub.status.busy": "2026-08-03T03:44:23.273131Z",
-     "iopub.status.idle": "2026-08-03T03:44:23.279718Z",
-     "shell.execute_reply": "2026-08-03T03:44:23.279361Z"
+     "iopub.execute_input": "2026-08-03T04:23:22.919996Z",
+     "iopub.status.busy": "2026-08-03T04:23:22.919871Z",
+     "iopub.status.idle": "2026-08-03T04:23:22.926369Z",
+     "shell.execute_reply": "2026-08-03T04:23:22.925984Z"
     }
    },
    "outputs": [
@@ -292,7 +292,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "9e197154",
+   "id": "03972892",
    "metadata": {},
    "source": [
     "`max_site_disorder` is how far the worst site is from having a single owner:\n",
@@ -309,13 +309,13 @@
   {
    "cell_type": "code",
    "execution_count": 4,
-   "id": "3057b1de",
+   "id": "de66aba0",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:23.280500Z",
-     "iopub.status.busy": "2026-08-03T03:44:23.280412Z",
-     "iopub.status.idle": "2026-08-03T03:44:23.285120Z",
-     "shell.execute_reply": "2026-08-03T03:44:23.284771Z"
+     "iopub.execute_input": "2026-08-03T04:23:22.927145Z",
+     "iopub.status.busy": "2026-08-03T04:23:22.927059Z",
+     "iopub.status.idle": "2026-08-03T04:23:22.931762Z",
+     "shell.execute_reply": "2026-08-03T04:23:22.931367Z"
     }
    },
    "outputs": [
@@ -391,7 +391,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "0303470a",
+   "id": "e69b4a4a",
    "metadata": {},
    "source": [
     "Exact. And the consequence is the interesting part."
@@ -400,20 +400,20 @@
   {
    "cell_type": "code",
    "execution_count": 5,
-   "id": "39c1aa6a",
+   "id": "01c80f17",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:23.285882Z",
-     "iopub.status.busy": "2026-08-03T03:44:23.285792Z",
-     "iopub.status.idle": "2026-08-03T03:44:23.437008Z",
-     "shell.execute_reply": "2026-08-03T03:44:23.436633Z"
+     "iopub.execute_input": "2026-08-03T04:23:22.932820Z",
+     "iopub.status.busy": "2026-08-03T04:23:22.932713Z",
+     "iopub.status.idle": "2026-08-03T04:23:23.083628Z",
+     "shell.execute_reply": "2026-08-03T04:23:23.083229Z"
     }
    },
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "<matplotlib.legend.Legend at 0x7f8b54aa56d0>"
+       "<matplotlib.legend.Legend at 0x7f3400c49250>"
       ]
      },
      "execution_count": 5,
@@ -454,7 +454,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "588c4de6",
+   "id": "715fa006",
    "metadata": {},
    "source": [
     "At room temperature the entropy term is tens of meV and usually ignorable. At a\n",
@@ -483,13 +483,13 @@
   {
    "cell_type": "code",
    "execution_count": 6,
-   "id": "e3bdc63b",
+   "id": "93afc91f",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:23.437821Z",
-     "iopub.status.busy": "2026-08-03T03:44:23.437728Z",
-     "iopub.status.idle": "2026-08-03T03:44:24.430169Z",
-     "shell.execute_reply": "2026-08-03T03:44:24.429792Z"
+     "iopub.execute_input": "2026-08-03T04:23:23.084628Z",
+     "iopub.status.busy": "2026-08-03T04:23:23.084534Z",
+     "iopub.status.idle": "2026-08-03T04:23:24.070433Z",
+     "shell.execute_reply": "2026-08-03T04:23:24.069975Z"
     }
    },
    "outputs": [
@@ -609,13 +609,13 @@
   {
    "cell_type": "code",
    "execution_count": 7,
-   "id": "1c59ce51",
+   "id": "afc6bdf1",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:24.431311Z",
-     "iopub.status.busy": "2026-08-03T03:44:24.431151Z",
-     "iopub.status.idle": "2026-08-03T03:44:24.433640Z",
-     "shell.execute_reply": "2026-08-03T03:44:24.433330Z"
+     "iopub.execute_input": "2026-08-03T04:23:24.071366Z",
+     "iopub.status.busy": "2026-08-03T04:23:24.071265Z",
+     "iopub.status.idle": "2026-08-03T04:23:24.073655Z",
+     "shell.execute_reply": "2026-08-03T04:23:24.073321Z"
     }
    },
    "outputs": [
@@ -636,7 +636,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "22142c3f",
+   "id": "b43f9785",
    "metadata": {},
    "source": [
     "Every cell is now ordered, and the compositions survived: Cu₀.₅Au₀.₅ became\n",
@@ -652,13 +652,13 @@
   {
    "cell_type": "code",
    "execution_count": 8,
-   "id": "d8d65e0e",
+   "id": "85acc74e",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:24.434360Z",
-     "iopub.status.busy": "2026-08-03T03:44:24.434276Z",
-     "iopub.status.idle": "2026-08-03T03:44:24.436333Z",
-     "shell.execute_reply": "2026-08-03T03:44:24.436029Z"
+     "iopub.execute_input": "2026-08-03T04:23:24.074384Z",
+     "iopub.status.busy": "2026-08-03T04:23:24.074298Z",
+     "iopub.status.idle": "2026-08-03T04:23:24.076420Z",
+     "shell.execute_reply": "2026-08-03T04:23:24.076058Z"
     }
    },
    "outputs": [
@@ -685,7 +685,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "7496c55a",
+   "id": "01a20a44",
    "metadata": {},
    "source": [
     "Arrangements are ranked by **Ewald energy**, which needs oxidation states.\n",
@@ -716,13 +716,13 @@
   {
    "cell_type": "code",
    "execution_count": 9,
-   "id": "db516b5d",
+   "id": "06d8fd58",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:24.437031Z",
-     "iopub.status.busy": "2026-08-03T03:44:24.436952Z",
-     "iopub.status.idle": "2026-08-03T03:44:24.513774Z",
-     "shell.execute_reply": "2026-08-03T03:44:24.513399Z"
+     "iopub.execute_input": "2026-08-03T04:23:24.077228Z",
+     "iopub.status.busy": "2026-08-03T04:23:24.077148Z",
+     "iopub.status.idle": "2026-08-03T04:23:24.154190Z",
+     "shell.execute_reply": "2026-08-03T04:23:24.153783Z"
     }
    },
    "outputs": [
@@ -745,7 +745,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "309820b8",
+   "id": "86535adf",
    "metadata": {},
    "source": [
     "It needs ATAT's `mcsqs`, a separate Fortran program, and it refuses rather than\n",
@@ -763,13 +763,13 @@
   {
    "cell_type": "code",
    "execution_count": 10,
-   "id": "7fefe2cf",
+   "id": "5384ad47",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:24.514577Z",
-     "iopub.status.busy": "2026-08-03T03:44:24.514491Z",
-     "iopub.status.idle": "2026-08-03T03:44:24.538736Z",
-     "shell.execute_reply": "2026-08-03T03:44:24.538380Z"
+     "iopub.execute_input": "2026-08-03T04:23:24.155135Z",
+     "iopub.status.busy": "2026-08-03T04:23:24.154989Z",
+     "iopub.status.idle": "2026-08-03T04:23:24.178662Z",
+     "shell.execute_reply": "2026-08-03T04:23:24.178297Z"
     }
    },
    "outputs": [
@@ -829,13 +829,13 @@
   {
    "cell_type": "code",
    "execution_count": 11,
-   "id": "96f13b39",
+   "id": "62221f9f",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:24.539494Z",
-     "iopub.status.busy": "2026-08-03T03:44:24.539405Z",
-     "iopub.status.idle": "2026-08-03T03:44:24.541980Z",
-     "shell.execute_reply": "2026-08-03T03:44:24.541648Z"
+     "iopub.execute_input": "2026-08-03T04:23:24.179463Z",
+     "iopub.status.busy": "2026-08-03T04:23:24.179372Z",
+     "iopub.status.idle": "2026-08-03T04:23:24.181879Z",
+     "shell.execute_reply": "2026-08-03T04:23:24.181571Z"
     }
    },
    "outputs": [
@@ -859,7 +859,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "abec3f21",
+   "id": "78e42ac1",
    "metadata": {},
    "source": [
     "That message is the point of the function existing at all.\n",
@@ -893,13 +893,13 @@
   {
    "cell_type": "code",
    "execution_count": 12,
-   "id": "be867a78",
+   "id": "08167ddd",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:24.542666Z",
-     "iopub.status.busy": "2026-08-03T03:44:24.542585Z",
-     "iopub.status.idle": "2026-08-03T03:44:24.544331Z",
-     "shell.execute_reply": "2026-08-03T03:44:24.544044Z"
+     "iopub.execute_input": "2026-08-03T04:23:24.182586Z",
+     "iopub.status.busy": "2026-08-03T04:23:24.182499Z",
+     "iopub.status.idle": "2026-08-03T04:23:24.184279Z",
+     "shell.execute_reply": "2026-08-03T04:23:24.183958Z"
     }
    },
    "outputs": [
@@ -920,7 +920,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c256480c",
+   "id": "f305ff7a",
    "metadata": {},
    "source": [
     "```{seealso}\n",
@@ -932,7 +932,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "1a1c194e",
+   "id": "00d80623",
    "metadata": {},
    "source": [
     "## What can this be alloyed with?\n",
@@ -949,13 +949,13 @@
   {
    "cell_type": "code",
    "execution_count": 13,
-   "id": "9572e4b7",
+   "id": "77ccf5a1",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:24.545037Z",
-     "iopub.status.busy": "2026-08-03T03:44:24.544958Z",
-     "iopub.status.idle": "2026-08-03T03:44:25.427236Z",
-     "shell.execute_reply": "2026-08-03T03:44:25.426835Z"
+     "iopub.execute_input": "2026-08-03T04:23:24.184932Z",
+     "iopub.status.busy": "2026-08-03T04:23:24.184855Z",
+     "iopub.status.idle": "2026-08-03T04:23:25.059094Z",
+     "shell.execute_reply": "2026-08-03T04:23:25.058719Z"
     }
    },
    "outputs": [
@@ -1050,7 +1050,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "44d72363",
+   "id": "fd43a829",
    "metadata": {},
    "source": [
     "Three pairs out of four materials, and the missing one is the point. **Silicon\n",
@@ -1061,13 +1061,13 @@
   {
    "cell_type": "code",
    "execution_count": 14,
-   "id": "0775071b",
+   "id": "92717224",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:25.428166Z",
-     "iopub.status.busy": "2026-08-03T03:44:25.428063Z",
-     "iopub.status.idle": "2026-08-03T03:44:25.430330Z",
-     "shell.execute_reply": "2026-08-03T03:44:25.429986Z"
+     "iopub.execute_input": "2026-08-03T04:23:25.060083Z",
+     "iopub.status.busy": "2026-08-03T04:23:25.059986Z",
+     "iopub.status.idle": "2026-08-03T04:23:25.062118Z",
+     "shell.execute_reply": "2026-08-03T04:23:25.061820Z"
     }
    },
    "outputs": [
@@ -1090,7 +1090,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "d4976601",
+   "id": "7232c2bd",
    "metadata": {},
    "source": [
     "\"Not commensurate\" — there is no species you can swap to get from Si to GaAs\n",
@@ -1117,7 +1117,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "402e91d0",
+   "id": "f32b02d3",
    "metadata": {},
    "source": [
     "## Did the disorder work?\n",
@@ -1139,13 +1139,13 @@
   {
    "cell_type": "code",
    "execution_count": 15,
-   "id": "182eb561",
+   "id": "0b4a2a7b",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:25.431203Z",
-     "iopub.status.busy": "2026-08-03T03:44:25.431118Z",
-     "iopub.status.idle": "2026-08-03T03:44:25.727738Z",
-     "shell.execute_reply": "2026-08-03T03:44:25.727331Z"
+     "iopub.execute_input": "2026-08-03T04:23:25.062831Z",
+     "iopub.status.busy": "2026-08-03T04:23:25.062754Z",
+     "iopub.status.idle": "2026-08-03T04:23:25.364026Z",
+     "shell.execute_reply": "2026-08-03T04:23:25.363619Z"
     }
    },
    "outputs": [
@@ -1230,7 +1230,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c6bbfcfb",
+   "id": "a4dd60cf",
    "metadata": {},
    "source": [
     "**+1 for the like pairs and −1 for the unlike ones** on B2, which is what\n",
@@ -1250,13 +1250,13 @@
   {
    "cell_type": "code",
    "execution_count": 16,
-   "id": "e71f3e4d",
+   "id": "1e519ef0",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:25.728615Z",
-     "iopub.status.busy": "2026-08-03T03:44:25.728530Z",
-     "iopub.status.idle": "2026-08-03T03:44:26.585887Z",
-     "shell.execute_reply": "2026-08-03T03:44:26.585468Z"
+     "iopub.execute_input": "2026-08-03T04:23:25.364913Z",
+     "iopub.status.busy": "2026-08-03T04:23:25.364826Z",
+     "iopub.status.idle": "2026-08-03T04:23:26.234446Z",
+     "shell.execute_reply": "2026-08-03T04:23:26.234062Z"
     }
    },
    "outputs": [
@@ -1339,7 +1339,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "dd0be0ed",
+   "id": "cd022b88",
    "metadata": {},
    "source": [
     "The sign **inverts** between the first shell and the second. In bcc the eight\n",
@@ -1362,7 +1362,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "defa8f7b",
+   "id": "eeabf377",
    "metadata": {},
    "source": [
     "## An effective Hamiltonian, and what it buys\n",
@@ -1384,13 +1384,13 @@
   {
    "cell_type": "code",
    "execution_count": 17,
-   "id": "4b03b476",
+   "id": "5cf764de",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:26.586999Z",
-     "iopub.status.busy": "2026-08-03T03:44:26.586913Z",
-     "iopub.status.idle": "2026-08-03T03:44:28.410824Z",
-     "shell.execute_reply": "2026-08-03T03:44:28.410330Z"
+     "iopub.execute_input": "2026-08-03T04:23:26.235476Z",
+     "iopub.status.busy": "2026-08-03T04:23:26.235330Z",
+     "iopub.status.idle": "2026-08-03T04:23:28.047047Z",
+     "shell.execute_reply": "2026-08-03T04:23:28.046475Z"
     }
    },
    "outputs": [
@@ -1441,7 +1441,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "d477e45d",
+   "id": "ae384b73",
    "metadata": {},
    "source": [
     "The number that says whether a cluster expansion is any good is the\n",
@@ -1461,13 +1461,13 @@
   {
    "cell_type": "code",
    "execution_count": 18,
-   "id": "8636ab40",
+   "id": "de06fd73",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:28.412153Z",
-     "iopub.status.busy": "2026-08-03T03:44:28.411713Z",
-     "iopub.status.idle": "2026-08-03T03:45:05.031079Z",
-     "shell.execute_reply": "2026-08-03T03:45:05.030454Z"
+     "iopub.execute_input": "2026-08-03T04:23:28.048320Z",
+     "iopub.status.busy": "2026-08-03T04:23:28.047858Z",
+     "iopub.status.idle": "2026-08-03T04:24:04.540949Z",
+     "shell.execute_reply": "2026-08-03T04:24:04.540235Z"
     }
    },
    "outputs": [
@@ -1505,7 +1505,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "5f85bb5f",
+   "id": "5427b68d",
    "metadata": {},
    "source": [
     "A heat capacity that is flat everywhere except one sharp peak, and the peak is\n",
diff --git a/matverse_guide/docs/tutorials/dynamics.ipynb b/matverse_guide/docs/tutorials/dynamics.ipynb
index 91ccc09..53ea323 100644
--- a/matverse_guide/docs/tutorials/dynamics.ipynb
+++ b/matverse_guide/docs/tutorials/dynamics.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "d89a9174",
+   "id": "ccb9e4e4",
    "metadata": {},
    "source": [
     "# Dynamics\n",
@@ -23,13 +23,13 @@
   {
    "cell_type": "code",
    "execution_count": 1,
-   "id": "c55faf99",
+   "id": "38492c9d",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:42:03.309890Z",
-     "iopub.status.busy": "2026-08-03T03:42:03.309813Z",
-     "iopub.status.idle": "2026-08-03T03:42:06.258592Z",
-     "shell.execute_reply": "2026-08-03T03:42:06.258073Z"
+     "iopub.execute_input": "2026-08-03T04:21:01.818343Z",
+     "iopub.status.busy": "2026-08-03T04:21:01.818260Z",
+     "iopub.status.idle": "2026-08-03T04:21:04.824151Z",
+     "shell.execute_reply": "2026-08-03T04:21:04.823744Z"
     }
    },
    "outputs": [
@@ -60,7 +60,7 @@
       " / / / / / / /_/ / /_ | |/ /  __/ /  (__  )  __/\n",
       "/_/ /_/ /_/\\__,_/\\__/ |___/\\___/_/  /____/\\___/\n",
       "\n",
-      "🔖 Version: 0.1.71   🧮 Functions: 211   📚 Tutorials: https://matverse.readthedocs.io/\n",
+      "🔖 Version: 0.1.71   🧮 Functions: 212   📚 Tutorials: https://matverse.readthedocs.io/\n",
       "✅ set_style complete.\n",
       "\n"
      ]
@@ -76,7 +76,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "135c20b8",
+   "id": "1f0aa568",
    "metadata": {},
    "source": [
     "## Loading a dataset\n",
@@ -89,13 +89,13 @@
   {
    "cell_type": "code",
    "execution_count": 2,
-   "id": "b468b171",
+   "id": "418a669a",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:42:06.259711Z",
-     "iopub.status.busy": "2026-08-03T03:42:06.259411Z",
-     "iopub.status.idle": "2026-08-03T03:42:06.309078Z",
-     "shell.execute_reply": "2026-08-03T03:42:06.308708Z"
+     "iopub.execute_input": "2026-08-03T04:21:04.825426Z",
+     "iopub.status.busy": "2026-08-03T04:21:04.825172Z",
+     "iopub.status.idle": "2026-08-03T04:21:04.873589Z",
+     "shell.execute_reply": "2026-08-03T04:21:04.873253Z"
     }
    },
    "outputs": [
@@ -157,7 +157,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "6b3da33a",
+   "id": "a0e2eeac",
    "metadata": {},
    "source": [
     "## Running\n",
@@ -169,13 +169,13 @@
   {
    "cell_type": "code",
    "execution_count": 3,
-   "id": "004a909c",
+   "id": "3945d2b0",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:42:06.309917Z",
-     "iopub.status.busy": "2026-08-03T03:42:06.309813Z",
-     "iopub.status.idle": "2026-08-03T03:42:13.130258Z",
-     "shell.execute_reply": "2026-08-03T03:42:13.129799Z"
+     "iopub.execute_input": "2026-08-03T04:21:04.874389Z",
+     "iopub.status.busy": "2026-08-03T04:21:04.874293Z",
+     "iopub.status.idle": "2026-08-03T04:21:11.825666Z",
+     "shell.execute_reply": "2026-08-03T04:21:11.824995Z"
     }
    },
    "outputs": [
@@ -240,7 +240,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "4746c008",
+   "id": "bfe14016",
    "metadata": {},
    "source": [
     "`md_temperature_emt` is the temperature the run actually achieved, and it is\n",
@@ -265,13 +265,13 @@
   {
    "cell_type": "code",
    "execution_count": 4,
-   "id": "dc7151af",
+   "id": "c72d09c5",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:42:13.131184Z",
-     "iopub.status.busy": "2026-08-03T03:42:13.131092Z",
-     "iopub.status.idle": "2026-08-03T03:42:13.133381Z",
-     "shell.execute_reply": "2026-08-03T03:42:13.133070Z"
+     "iopub.execute_input": "2026-08-03T04:21:11.827074Z",
+     "iopub.status.busy": "2026-08-03T04:21:11.826934Z",
+     "iopub.status.idle": "2026-08-03T04:21:11.829888Z",
+     "shell.execute_reply": "2026-08-03T04:21:11.829503Z"
     }
    },
    "outputs": [
@@ -294,20 +294,20 @@
   {
    "cell_type": "code",
    "execution_count": 5,
-   "id": "31676119",
+   "id": "74e4c4d3",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:42:13.134081Z",
-     "iopub.status.busy": "2026-08-03T03:42:13.134000Z",
-     "iopub.status.idle": "2026-08-03T03:42:13.287903Z",
-     "shell.execute_reply": "2026-08-03T03:42:13.287510Z"
+     "iopub.execute_input": "2026-08-03T04:21:11.830627Z",
+     "iopub.status.busy": "2026-08-03T04:21:11.830543Z",
+     "iopub.status.idle": "2026-08-03T04:21:11.990183Z",
+     "shell.execute_reply": "2026-08-03T04:21:11.988781Z"
     }
    },
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "<matplotlib.legend.Legend at 0x7fb63dbaaed0>"
+       "<matplotlib.legend.Legend at 0x7f16f0b912e0>"
       ]
      },
      "execution_count": 5,
@@ -348,7 +348,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c8e352d9",
+   "id": "9589caff",
    "metadata": {},
    "source": [
     "The instantaneous temperature swings wildly around its mean, and that is\n",
@@ -369,13 +369,13 @@
   {
    "cell_type": "code",
    "execution_count": 6,
-   "id": "8a537373",
+   "id": "c13f15e4",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:42:13.288726Z",
-     "iopub.status.busy": "2026-08-03T03:42:13.288633Z",
-     "iopub.status.idle": "2026-08-03T03:42:58.769828Z",
-     "shell.execute_reply": "2026-08-03T03:42:58.769309Z"
+     "iopub.execute_input": "2026-08-03T04:21:11.991223Z",
+     "iopub.status.busy": "2026-08-03T04:21:11.991055Z",
+     "iopub.status.idle": "2026-08-03T04:21:57.885715Z",
+     "shell.execute_reply": "2026-08-03T04:21:57.885207Z"
     }
    },
    "outputs": [
@@ -452,13 +452,13 @@
   {
    "cell_type": "code",
    "execution_count": 7,
-   "id": "b6d3fb51",
+   "id": "58b0e49b",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:42:58.770867Z",
-     "iopub.status.busy": "2026-08-03T03:42:58.770766Z",
-     "iopub.status.idle": "2026-08-03T03:42:58.883601Z",
-     "shell.execute_reply": "2026-08-03T03:42:58.883219Z"
+     "iopub.execute_input": "2026-08-03T04:21:57.886933Z",
+     "iopub.status.busy": "2026-08-03T04:21:57.886830Z",
+     "iopub.status.idle": "2026-08-03T04:21:58.001009Z",
+     "shell.execute_reply": "2026-08-03T04:21:58.000651Z"
     }
    },
    "outputs": [
@@ -501,7 +501,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c530bc19",
+   "id": "85ee7db0",
    "metadata": {},
    "source": [
     "A percent or so over 600 K, which is the right order for a metal — copper's\n",
@@ -522,13 +522,13 @@
   {
    "cell_type": "code",
    "execution_count": 8,
-   "id": "10801eb0",
+   "id": "4a792ab0",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:42:58.884549Z",
-     "iopub.status.busy": "2026-08-03T03:42:58.884410Z",
-     "iopub.status.idle": "2026-08-03T03:43:05.603386Z",
-     "shell.execute_reply": "2026-08-03T03:43:05.602886Z"
+     "iopub.execute_input": "2026-08-03T04:21:58.002130Z",
+     "iopub.status.busy": "2026-08-03T04:21:58.002040Z",
+     "iopub.status.idle": "2026-08-03T04:22:04.773159Z",
+     "shell.execute_reply": "2026-08-03T04:22:04.772800Z"
     }
    },
    "outputs": [
@@ -589,7 +589,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "4bc53b08",
+   "id": "5807942d",
    "metadata": {},
    "source": [
     "Essentially zero, and that is the right answer. Copper at 300 K has a vacancy\n",
@@ -617,13 +617,13 @@
   {
    "cell_type": "code",
    "execution_count": 9,
-   "id": "7a214988",
+   "id": "4973d0f5",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:05.604403Z",
-     "iopub.status.busy": "2026-08-03T03:43:05.604255Z",
-     "iopub.status.idle": "2026-08-03T03:43:05.716062Z",
-     "shell.execute_reply": "2026-08-03T03:43:05.715681Z"
+     "iopub.execute_input": "2026-08-03T04:22:04.774253Z",
+     "iopub.status.busy": "2026-08-03T04:22:04.774162Z",
+     "iopub.status.idle": "2026-08-03T04:22:04.886644Z",
+     "shell.execute_reply": "2026-08-03T04:22:04.886192Z"
     }
    },
    "outputs": [
@@ -644,7 +644,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "f061b43c",
+   "id": "de8aed0a",
    "metadata": {},
    "source": [
     "Empty in this build, because the engine is not installed. Registering one is the\n",
@@ -655,13 +655,13 @@
   {
    "cell_type": "code",
    "execution_count": 10,
-   "id": "3f43fe17",
+   "id": "cf2c03ad",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:05.717068Z",
-     "iopub.status.busy": "2026-08-03T03:43:05.716923Z",
-     "iopub.status.idle": "2026-08-03T03:43:05.719548Z",
-     "shell.execute_reply": "2026-08-03T03:43:05.719234Z"
+     "iopub.execute_input": "2026-08-03T04:22:04.887522Z",
+     "iopub.status.busy": "2026-08-03T04:22:04.887435Z",
+     "iopub.status.idle": "2026-08-03T04:22:04.890048Z",
+     "shell.execute_reply": "2026-08-03T04:22:04.889708Z"
     }
    },
    "outputs": [
@@ -696,7 +696,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "f5190036",
+   "id": "84d1a1bb",
    "metadata": {},
    "source": [
     "The factory is lazy, which is why that cell runs in an environment without\n",
@@ -719,13 +719,13 @@
   {
    "cell_type": "code",
    "execution_count": 11,
-   "id": "bac6c2a0",
+   "id": "81a0d77a",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:05.720296Z",
-     "iopub.status.busy": "2026-08-03T03:43:05.720151Z",
-     "iopub.status.idle": "2026-08-03T03:43:47.253262Z",
-     "shell.execute_reply": "2026-08-03T03:43:47.252856Z"
+     "iopub.execute_input": "2026-08-03T04:22:04.890767Z",
+     "iopub.status.busy": "2026-08-03T04:22:04.890681Z",
+     "iopub.status.idle": "2026-08-03T04:22:47.449295Z",
+     "shell.execute_reply": "2026-08-03T04:22:47.448873Z"
     }
    },
    "outputs": [
@@ -785,13 +785,13 @@
   {
    "cell_type": "code",
    "execution_count": 12,
-   "id": "c68c8c43",
+   "id": "fa517fc3",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:47.254306Z",
-     "iopub.status.busy": "2026-08-03T03:43:47.254214Z",
-     "iopub.status.idle": "2026-08-03T03:43:47.256351Z",
-     "shell.execute_reply": "2026-08-03T03:43:47.256029Z"
+     "iopub.execute_input": "2026-08-03T04:22:47.450217Z",
+     "iopub.status.busy": "2026-08-03T04:22:47.450135Z",
+     "iopub.status.idle": "2026-08-03T04:22:47.452366Z",
+     "shell.execute_reply": "2026-08-03T04:22:47.451970Z"
     }
    },
    "outputs": [
@@ -812,7 +812,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "1e4e28ee",
+   "id": "51c5d5d9",
    "metadata": {},
    "source": [
     "```{warning}\n",
@@ -831,13 +831,13 @@
   {
    "cell_type": "code",
    "execution_count": 13,
-   "id": "c64b7b74",
+   "id": "ae1429ee",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:47.257047Z",
-     "iopub.status.busy": "2026-08-03T03:43:47.256966Z",
-     "iopub.status.idle": "2026-08-03T03:43:47.258916Z",
-     "shell.execute_reply": "2026-08-03T03:43:47.258612Z"
+     "iopub.execute_input": "2026-08-03T04:22:47.453189Z",
+     "iopub.status.busy": "2026-08-03T04:22:47.453101Z",
+     "iopub.status.idle": "2026-08-03T04:22:47.455282Z",
+     "shell.execute_reply": "2026-08-03T04:22:47.454934Z"
     }
    },
    "outputs": [
@@ -858,7 +858,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "cb471600",
+   "id": "a795e9b2",
    "metadata": {},
    "source": [
     "## Was it actually amorphous?\n",
@@ -871,20 +871,20 @@
   {
    "cell_type": "code",
    "execution_count": 14,
-   "id": "566a66bf",
+   "id": "eddae3ca",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:47.259649Z",
-     "iopub.status.busy": "2026-08-03T03:43:47.259569Z",
-     "iopub.status.idle": "2026-08-03T03:43:47.787844Z",
-     "shell.execute_reply": "2026-08-03T03:43:47.787382Z"
+     "iopub.execute_input": "2026-08-03T04:22:47.455995Z",
+     "iopub.status.busy": "2026-08-03T04:22:47.455915Z",
+     "iopub.status.idle": "2026-08-03T04:22:47.993021Z",
+     "shell.execute_reply": "2026-08-03T04:22:47.992604Z"
     }
    },
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "<matplotlib.legend.Legend at 0x7fb63db15640>"
+       "<matplotlib.legend.Legend at 0x7f14e4ec7fb0>"
       ]
      },
      "execution_count": 14,
@@ -925,7 +925,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "17d06e5a",
+   "id": "9ddb9e27",
    "metadata": {},
    "source": [
     "The crystal's shells stay sharp out to 8 Å. The quenched structure keeps its\n",
@@ -940,13 +940,13 @@
   {
    "cell_type": "code",
    "execution_count": 15,
-   "id": "0f7bc2ca",
+   "id": "0f18c148",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:47.788865Z",
-     "iopub.status.busy": "2026-08-03T03:43:47.788629Z",
-     "iopub.status.idle": "2026-08-03T03:43:47.790814Z",
-     "shell.execute_reply": "2026-08-03T03:43:47.790480Z"
+     "iopub.execute_input": "2026-08-03T04:22:47.994034Z",
+     "iopub.status.busy": "2026-08-03T04:22:47.993802Z",
+     "iopub.status.idle": "2026-08-03T04:22:47.995992Z",
+     "shell.execute_reply": "2026-08-03T04:22:47.995670Z"
     }
    },
    "outputs": [
@@ -972,7 +972,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "823e5283",
+   "id": "621711a0",
    "metadata": {},
    "source": [
     "Every temperature, every step count, every thermostat setting. For MD that is\n",
@@ -988,7 +988,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "4ec5c19a",
+   "id": "69e395f9",
    "metadata": {},
    "source": [
     "## Where the atoms spend their time\n",
@@ -1008,13 +1008,13 @@
   {
    "cell_type": "code",
    "execution_count": 16,
-   "id": "e2039e96",
+   "id": "670cd6d9",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:47.791543Z",
-     "iopub.status.busy": "2026-08-03T03:43:47.791460Z",
-     "iopub.status.idle": "2026-08-03T03:43:48.105861Z",
-     "shell.execute_reply": "2026-08-03T03:43:48.105420Z"
+     "iopub.execute_input": "2026-08-03T04:22:47.996676Z",
+     "iopub.status.busy": "2026-08-03T04:22:47.996601Z",
+     "iopub.status.idle": "2026-08-03T04:22:48.318106Z",
+     "shell.execute_reply": "2026-08-03T04:22:48.317702Z"
     }
    },
    "outputs": [
@@ -1088,7 +1088,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "7efeb0a1",
+   "id": "e019da33",
    "metadata": {},
    "source": [
     "The first peak lands at 2.96 Å against a nearest-neighbour distance of 2.97, and\n",
@@ -1107,7 +1107,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "1ce46d19",
+   "id": "14ee305a",
    "metadata": {},
    "source": [
     "## How much of the cell do they visit?\n",
@@ -1124,13 +1124,13 @@
   {
    "cell_type": "code",
    "execution_count": 17,
-   "id": "d750daab",
+   "id": "933ba35d",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:48.106751Z",
-     "iopub.status.busy": "2026-08-03T03:43:48.106663Z",
-     "iopub.status.idle": "2026-08-03T03:43:48.121112Z",
-     "shell.execute_reply": "2026-08-03T03:43:48.120760Z"
+     "iopub.execute_input": "2026-08-03T04:22:48.318989Z",
+     "iopub.status.busy": "2026-08-03T04:22:48.318900Z",
+     "iopub.status.idle": "2026-08-03T04:22:48.333499Z",
+     "shell.execute_reply": "2026-08-03T04:22:48.333125Z"
     }
    },
    "outputs": [
@@ -1234,7 +1234,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "63e266ac",
+   "id": "6283d235",
    "metadata": {},
    "source": [
     "Monotonic, from four ions pinned in four voxels to a liquid that has forgotten\n",
@@ -1253,13 +1253,13 @@
   {
    "cell_type": "code",
    "execution_count": 18,
-   "id": "e4fb1a18",
+   "id": "a495fbba",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:48.121862Z",
-     "iopub.status.busy": "2026-08-03T03:43:48.121775Z",
-     "iopub.status.idle": "2026-08-03T03:43:48.125433Z",
-     "shell.execute_reply": "2026-08-03T03:43:48.125093Z"
+     "iopub.execute_input": "2026-08-03T04:22:48.334297Z",
+     "iopub.status.busy": "2026-08-03T04:22:48.334208Z",
+     "iopub.status.idle": "2026-08-03T04:22:48.337935Z",
+     "shell.execute_reply": "2026-08-03T04:22:48.337588Z"
     }
    },
    "outputs": [
@@ -1290,7 +1290,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "e7b90d9c",
+   "id": "f068f2f8",
    "metadata": {},
    "source": [
     "0.87 became 0.03 with no change to the physics. That is why the function warns\n",
@@ -1304,7 +1304,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "1ddbf74c",
+   "id": "ff4993c5",
    "metadata": {},
    "source": [
     "## The shape of the motion\n",
@@ -1321,13 +1321,13 @@
   {
    "cell_type": "code",
    "execution_count": 19,
-   "id": "0696a892",
+   "id": "598fc370",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:48.126115Z",
-     "iopub.status.busy": "2026-08-03T03:43:48.126036Z",
-     "iopub.status.idle": "2026-08-03T03:43:48.818061Z",
-     "shell.execute_reply": "2026-08-03T03:43:48.817597Z"
+     "iopub.execute_input": "2026-08-03T04:22:48.338630Z",
+     "iopub.status.busy": "2026-08-03T04:22:48.338547Z",
+     "iopub.status.idle": "2026-08-03T04:22:49.032670Z",
+     "shell.execute_reply": "2026-08-03T04:22:49.032172Z"
     }
    },
    "outputs": [
@@ -1368,7 +1368,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "8be72cf9",
+   "id": "ee286daf",
    "metadata": {},
    "source": [
     "Twelve, eighteen, fifty-four — the neighbour counts of a rocksalt lattice,\n",
@@ -1386,13 +1386,13 @@
   {
    "cell_type": "code",
    "execution_count": 20,
-   "id": "8690d7ce",
+   "id": "900a1d70",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:48.818990Z",
-     "iopub.status.busy": "2026-08-03T03:43:48.818901Z",
-     "iopub.status.idle": "2026-08-03T03:43:50.974017Z",
-     "shell.execute_reply": "2026-08-03T03:43:50.973624Z"
+     "iopub.execute_input": "2026-08-03T04:22:49.033661Z",
+     "iopub.status.busy": "2026-08-03T04:22:49.033553Z",
+     "iopub.status.idle": "2026-08-03T04:22:51.255432Z",
+     "shell.execute_reply": "2026-08-03T04:22:51.255054Z"
     }
    },
    "outputs": [
@@ -1472,7 +1472,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "f56c998b",
+   "id": "44f9e584",
    "metadata": {},
    "source": [
     "Two things to read.\n",
@@ -1496,7 +1496,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "62b42c35",
+   "id": "f737ead5",
    "metadata": {},
    "source": [
     "## Rattling or hopping?\n",
@@ -1515,13 +1515,13 @@
   {
    "cell_type": "code",
    "execution_count": 21,
-   "id": "19c96764",
+   "id": "5604ab71",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:50.974915Z",
-     "iopub.status.busy": "2026-08-03T03:43:50.974829Z",
-     "iopub.status.idle": "2026-08-03T03:43:51.000171Z",
-     "shell.execute_reply": "2026-08-03T03:43:50.999793Z"
+     "iopub.execute_input": "2026-08-03T04:22:51.256365Z",
+     "iopub.status.busy": "2026-08-03T04:22:51.256282Z",
+     "iopub.status.idle": "2026-08-03T04:22:51.282183Z",
+     "shell.execute_reply": "2026-08-03T04:22:51.281809Z"
     }
    },
    "outputs": [
@@ -1614,7 +1614,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "89b75704",
+   "id": "1da67aab",
    "metadata": {},
    "source": [
     "The vibration amplitude is unchanged between the two runs, because it *is*\n",
diff --git a/matverse_guide/docs/tutorials/from_pymatgen.ipynb b/matverse_guide/docs/tutorials/from_pymatgen.ipynb
index 68859f2..3c7a4cc 100644
--- a/matverse_guide/docs/tutorials/from_pymatgen.ipynb
+++ b/matverse_guide/docs/tutorials/from_pymatgen.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "8bfb00f2",
+   "id": "805b51bc",
    "metadata": {},
    "source": [
     "# Coming from pymatgen\n",
@@ -36,13 +36,13 @@
   {
    "cell_type": "code",
    "execution_count": 1,
-   "id": "d820df33",
+   "id": "ae987c4e",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:07.084636Z",
-     "iopub.status.busy": "2026-08-03T03:45:07.084550Z",
-     "iopub.status.idle": "2026-08-03T03:45:10.339659Z",
-     "shell.execute_reply": "2026-08-03T03:45:10.339259Z"
+     "iopub.execute_input": "2026-08-03T04:24:06.481045Z",
+     "iopub.status.busy": "2026-08-03T04:24:06.480968Z",
+     "iopub.status.idle": "2026-08-03T04:24:09.684047Z",
+     "shell.execute_reply": "2026-08-03T04:24:09.683552Z"
     }
    },
    "outputs": [
@@ -73,7 +73,7 @@
       " / / / / / / /_/ / /_ | |/ /  __/ /  (__  )  __/\n",
       "/_/ /_/ /_/\\__,_/\\__/ |___/\\___/_/  /____/\\___/\n",
       "\n",
-      "🔖 Version: 0.1.71   🧮 Functions: 211   📚 Tutorials: https://matverse.readthedocs.io/\n",
+      "🔖 Version: 0.1.71   🧮 Functions: 212   📚 Tutorials: https://matverse.readthedocs.io/\n",
       "✅ set_style complete.\n",
       "\n"
      ]
@@ -89,7 +89,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "2a2d4775",
+   "id": "71282b88",
    "metadata": {},
    "source": [
     "## Every transformation, by name\n",
@@ -102,13 +102,13 @@
   {
    "cell_type": "code",
    "execution_count": 2,
-   "id": "a3aef27c",
+   "id": "664eae7d",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:10.340938Z",
-     "iopub.status.busy": "2026-08-03T03:45:10.340686Z",
-     "iopub.status.idle": "2026-08-03T03:45:11.579124Z",
-     "shell.execute_reply": "2026-08-03T03:45:11.578696Z"
+     "iopub.execute_input": "2026-08-03T04:24:09.685158Z",
+     "iopub.status.busy": "2026-08-03T04:24:09.684903Z",
+     "iopub.status.idle": "2026-08-03T04:24:10.686518Z",
+     "shell.execute_reply": "2026-08-03T04:24:10.686071Z"
     }
    },
    "outputs": [
@@ -131,13 +131,13 @@
   {
    "cell_type": "code",
    "execution_count": 3,
-   "id": "ad81e156",
+   "id": "b66b62a1",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:11.580487Z",
-     "iopub.status.busy": "2026-08-03T03:45:11.580175Z",
-     "iopub.status.idle": "2026-08-03T03:45:11.586952Z",
-     "shell.execute_reply": "2026-08-03T03:45:11.586570Z"
+     "iopub.execute_input": "2026-08-03T04:24:10.687658Z",
+     "iopub.status.busy": "2026-08-03T04:24:10.687317Z",
+     "iopub.status.idle": "2026-08-03T04:24:10.693902Z",
+     "shell.execute_reply": "2026-08-03T04:24:10.693557Z"
     }
    },
    "outputs": [
@@ -288,7 +288,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "a1dd7b7a",
+   "id": "6232e74f",
    "metadata": {},
    "source": [
     "Read from pymatgen at call time rather than from a table here, so a\n",
@@ -300,13 +300,13 @@
   {
    "cell_type": "code",
    "execution_count": 4,
-   "id": "d965f71d",
+   "id": "3d4dfc16",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:11.587736Z",
-     "iopub.status.busy": "2026-08-03T03:45:11.587646Z",
-     "iopub.status.idle": "2026-08-03T03:45:11.591028Z",
-     "shell.execute_reply": "2026-08-03T03:45:11.590729Z"
+     "iopub.execute_input": "2026-08-03T04:24:10.694671Z",
+     "iopub.status.busy": "2026-08-03T04:24:10.694582Z",
+     "iopub.status.idle": "2026-08-03T04:24:10.697928Z",
+     "shell.execute_reply": "2026-08-03T04:24:10.697606Z"
     }
    },
    "outputs": [
@@ -327,7 +327,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "7bddd92d",
+   "id": "df1b2cc3",
    "metadata": {},
    "source": [
     "## Loading a dataset\n",
@@ -338,13 +338,13 @@
   {
    "cell_type": "code",
    "execution_count": 5,
-   "id": "aeaae401",
+   "id": "b995c51a",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:11.591735Z",
-     "iopub.status.busy": "2026-08-03T03:45:11.591647Z",
-     "iopub.status.idle": "2026-08-03T03:45:11.618738Z",
-     "shell.execute_reply": "2026-08-03T03:45:11.618408Z"
+     "iopub.execute_input": "2026-08-03T04:24:10.698633Z",
+     "iopub.status.busy": "2026-08-03T04:24:10.698553Z",
+     "iopub.status.idle": "2026-08-03T04:24:10.725132Z",
+     "shell.execute_reply": "2026-08-03T04:24:10.724738Z"
     }
    },
    "outputs": [
@@ -422,7 +422,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "2c014508",
+   "id": "62abe238",
    "metadata": {},
    "source": [
     "## Applying one"
@@ -431,13 +431,13 @@
   {
    "cell_type": "code",
    "execution_count": 6,
-   "id": "e69f60bb",
+   "id": "173eb455",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:11.620080Z",
-     "iopub.status.busy": "2026-08-03T03:45:11.619991Z",
-     "iopub.status.idle": "2026-08-03T03:45:11.628079Z",
-     "shell.execute_reply": "2026-08-03T03:45:11.627722Z"
+     "iopub.execute_input": "2026-08-03T04:24:10.726495Z",
+     "iopub.status.busy": "2026-08-03T04:24:10.726405Z",
+     "iopub.status.idle": "2026-08-03T04:24:10.734435Z",
+     "shell.execute_reply": "2026-08-03T04:24:10.734071Z"
     }
    },
    "outputs": [
@@ -461,7 +461,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "77b64c6f",
+   "id": "12a50105",
    "metadata": {},
    "source": [
     "Three variants where a list comprehension would have left you with one list and\n",
@@ -475,13 +475,13 @@
   {
    "cell_type": "code",
    "execution_count": 7,
-   "id": "6273882a",
+   "id": "8ff0bc28",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:11.628837Z",
-     "iopub.status.busy": "2026-08-03T03:45:11.628752Z",
-     "iopub.status.idle": "2026-08-03T03:45:11.633543Z",
-     "shell.execute_reply": "2026-08-03T03:45:11.633215Z"
+     "iopub.execute_input": "2026-08-03T04:24:10.735182Z",
+     "iopub.status.busy": "2026-08-03T04:24:10.735095Z",
+     "iopub.status.idle": "2026-08-03T04:24:10.740044Z",
+     "shell.execute_reply": "2026-08-03T04:24:10.739669Z"
     }
    },
    "outputs": [
@@ -556,7 +556,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "d6e2108b",
+   "id": "c792f849",
    "metadata": {},
    "source": [
     "### A failure on one row is not a failure of the call\n",
@@ -569,13 +569,13 @@
   {
    "cell_type": "code",
    "execution_count": 8,
-   "id": "a301d797",
+   "id": "b9d49f1c",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:11.634428Z",
-     "iopub.status.busy": "2026-08-03T03:45:11.634343Z",
-     "iopub.status.idle": "2026-08-03T03:45:11.640154Z",
-     "shell.execute_reply": "2026-08-03T03:45:11.639823Z"
+     "iopub.execute_input": "2026-08-03T04:24:10.741263Z",
+     "iopub.status.busy": "2026-08-03T04:24:10.741079Z",
+     "iopub.status.idle": "2026-08-03T04:24:10.747055Z",
+     "shell.execute_reply": "2026-08-03T04:24:10.746733Z"
     }
    },
    "outputs": [
@@ -651,13 +651,13 @@
   {
    "cell_type": "code",
    "execution_count": 9,
-   "id": "dc756848",
+   "id": "dddf3d02",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:11.640893Z",
-     "iopub.status.busy": "2026-08-03T03:45:11.640809Z",
-     "iopub.status.idle": "2026-08-03T03:45:11.642775Z",
-     "shell.execute_reply": "2026-08-03T03:45:11.642498Z"
+     "iopub.execute_input": "2026-08-03T04:24:10.747794Z",
+     "iopub.status.busy": "2026-08-03T04:24:10.747712Z",
+     "iopub.status.idle": "2026-08-03T04:24:10.749719Z",
+     "shell.execute_reply": "2026-08-03T04:24:10.749439Z"
     }
    },
    "outputs": [
@@ -678,7 +678,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "5584dcd9",
+   "id": "f683fe30",
    "metadata": {},
    "source": [
     "The rows that failed kept their original structure and are flagged `False`, so\n",
@@ -692,13 +692,13 @@
   {
    "cell_type": "code",
    "execution_count": 10,
-   "id": "052236b5",
+   "id": "99188d7d",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:11.643493Z",
-     "iopub.status.busy": "2026-08-03T03:45:11.643411Z",
-     "iopub.status.idle": "2026-08-03T03:45:11.645363Z",
-     "shell.execute_reply": "2026-08-03T03:45:11.645090Z"
+     "iopub.execute_input": "2026-08-03T04:24:10.750448Z",
+     "iopub.status.busy": "2026-08-03T04:24:10.750362Z",
+     "iopub.status.idle": "2026-08-03T04:24:10.752397Z",
+     "shell.execute_reply": "2026-08-03T04:24:10.752075Z"
     }
    },
    "outputs": [
@@ -724,7 +724,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "6e698bf6",
+   "id": "afc24b13",
    "metadata": {},
    "source": [
     "## One-to-many\n",
@@ -738,13 +738,13 @@
   {
    "cell_type": "code",
    "execution_count": 11,
-   "id": "68f1fba2",
+   "id": "63dd5dd6",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:11.646058Z",
-     "iopub.status.busy": "2026-08-03T03:45:11.645981Z",
-     "iopub.status.idle": "2026-08-03T03:45:11.667437Z",
-     "shell.execute_reply": "2026-08-03T03:45:11.667079Z"
+     "iopub.execute_input": "2026-08-03T04:24:10.753274Z",
+     "iopub.status.busy": "2026-08-03T04:24:10.753187Z",
+     "iopub.status.idle": "2026-08-03T04:24:10.774972Z",
+     "shell.execute_reply": "2026-08-03T04:24:10.774595Z"
     }
    },
    "outputs": [
@@ -831,7 +831,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "1dae5c4c",
+   "id": "57229662",
    "metadata": {},
    "source": [
     "```{note}\n",
@@ -849,13 +849,13 @@
   {
    "cell_type": "code",
    "execution_count": 12,
-   "id": "e4a5855d",
+   "id": "94332f85",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:11.668481Z",
-     "iopub.status.busy": "2026-08-03T03:45:11.668379Z",
-     "iopub.status.idle": "2026-08-03T03:45:11.677184Z",
-     "shell.execute_reply": "2026-08-03T03:45:11.676820Z"
+     "iopub.execute_input": "2026-08-03T04:24:10.775830Z",
+     "iopub.status.busy": "2026-08-03T04:24:10.775734Z",
+     "iopub.status.idle": "2026-08-03T04:24:10.784657Z",
+     "shell.execute_reply": "2026-08-03T04:24:10.784261Z"
     }
    },
    "outputs": [
@@ -928,13 +928,13 @@
   {
    "cell_type": "code",
    "execution_count": 13,
-   "id": "017f3d6c",
+   "id": "bf6af869",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:11.677984Z",
-     "iopub.status.busy": "2026-08-03T03:45:11.677899Z",
-     "iopub.status.idle": "2026-08-03T03:45:11.680153Z",
-     "shell.execute_reply": "2026-08-03T03:45:11.679770Z"
+     "iopub.execute_input": "2026-08-03T04:24:10.785451Z",
+     "iopub.status.busy": "2026-08-03T04:24:10.785361Z",
+     "iopub.status.idle": "2026-08-03T04:24:10.787518Z",
+     "shell.execute_reply": "2026-08-03T04:24:10.787219Z"
     }
    },
    "outputs": [
@@ -957,7 +957,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "b1e19866",
+   "id": "c24300ce",
    "metadata": {},
    "source": [
     "One variant rather than one per step, because the intermediates are usually not\n",
@@ -982,13 +982,13 @@
   {
    "cell_type": "code",
    "execution_count": 14,
-   "id": "27dc82d7",
+   "id": "73522dc2",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:11.680975Z",
-     "iopub.status.busy": "2026-08-03T03:45:11.680898Z",
-     "iopub.status.idle": "2026-08-03T03:45:11.704551Z",
-     "shell.execute_reply": "2026-08-03T03:45:11.704132Z"
+     "iopub.execute_input": "2026-08-03T04:24:10.788191Z",
+     "iopub.status.busy": "2026-08-03T04:24:10.788114Z",
+     "iopub.status.idle": "2026-08-03T04:24:10.811449Z",
+     "shell.execute_reply": "2026-08-03T04:24:10.811076Z"
     }
    },
    "outputs": [
@@ -1066,13 +1066,13 @@
   {
    "cell_type": "code",
    "execution_count": 15,
-   "id": "2fea5fce",
+   "id": "e530af84",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:11.705440Z",
-     "iopub.status.busy": "2026-08-03T03:45:11.705292Z",
-     "iopub.status.idle": "2026-08-03T03:45:11.708548Z",
-     "shell.execute_reply": "2026-08-03T03:45:11.708192Z"
+     "iopub.execute_input": "2026-08-03T04:24:10.812203Z",
+     "iopub.status.busy": "2026-08-03T04:24:10.812118Z",
+     "iopub.status.idle": "2026-08-03T04:24:10.815233Z",
+     "shell.execute_reply": "2026-08-03T04:24:10.814914Z"
     }
    },
    "outputs": [
@@ -1094,7 +1094,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "6cc96650",
+   "id": "7f010f33",
    "metadata": {},
    "source": [
     "Bond-valence analysis read the states off the bond lengths, and the cells came\n",
@@ -1107,13 +1107,13 @@
   {
    "cell_type": "code",
    "execution_count": 16,
-   "id": "f5a886f8",
+   "id": "5345bf0a",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:11.709282Z",
-     "iopub.status.busy": "2026-08-03T03:45:11.709187Z",
-     "iopub.status.idle": "2026-08-03T03:45:12.013289Z",
-     "shell.execute_reply": "2026-08-03T03:45:12.012871Z"
+     "iopub.execute_input": "2026-08-03T04:24:10.815936Z",
+     "iopub.status.busy": "2026-08-03T04:24:10.815853Z",
+     "iopub.status.idle": "2026-08-03T04:24:11.098429Z",
+     "shell.execute_reply": "2026-08-03T04:24:11.098014Z"
     }
    },
    "outputs": [
@@ -1145,7 +1145,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "28d12d2e",
+   "id": "272a987c",
    "metadata": {},
    "source": [
     "### It fails on metals, and says so per row\n",
@@ -1158,13 +1158,13 @@
   {
    "cell_type": "code",
    "execution_count": 17,
-   "id": "813c5904",
+   "id": "0a6d36b0",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:12.014297Z",
-     "iopub.status.busy": "2026-08-03T03:45:12.014200Z",
-     "iopub.status.idle": "2026-08-03T03:45:12.060763Z",
-     "shell.execute_reply": "2026-08-03T03:45:12.060339Z"
+     "iopub.execute_input": "2026-08-03T04:24:11.099303Z",
+     "iopub.status.busy": "2026-08-03T04:24:11.099210Z",
+     "iopub.status.idle": "2026-08-03T04:24:11.145204Z",
+     "shell.execute_reply": "2026-08-03T04:24:11.144813Z"
     }
    },
    "outputs": [
@@ -1230,13 +1230,13 @@
   {
    "cell_type": "code",
    "execution_count": 18,
-   "id": "69d25f41",
+   "id": "7779b42a",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:12.061660Z",
-     "iopub.status.busy": "2026-08-03T03:45:12.061574Z",
-     "iopub.status.idle": "2026-08-03T03:45:12.063718Z",
-     "shell.execute_reply": "2026-08-03T03:45:12.063367Z"
+     "iopub.execute_input": "2026-08-03T04:24:11.146025Z",
+     "iopub.status.busy": "2026-08-03T04:24:11.145940Z",
+     "iopub.status.idle": "2026-08-03T04:24:11.148042Z",
+     "shell.execute_reply": "2026-08-03T04:24:11.147736Z"
     }
    },
    "outputs": [
@@ -1257,7 +1257,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "266347c1",
+   "id": "eb9b5016",
    "metadata": {},
    "source": [
     "## What you get for it\n",
@@ -1292,13 +1292,13 @@
   {
    "cell_type": "code",
    "execution_count": 19,
-   "id": "da1984e3",
+   "id": "00d2a68e",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:12.064465Z",
-     "iopub.status.busy": "2026-08-03T03:45:12.064385Z",
-     "iopub.status.idle": "2026-08-03T03:45:12.116271Z",
-     "shell.execute_reply": "2026-08-03T03:45:12.115820Z"
+     "iopub.execute_input": "2026-08-03T04:24:11.148745Z",
+     "iopub.status.busy": "2026-08-03T04:24:11.148666Z",
+     "iopub.status.idle": "2026-08-03T04:24:11.187034Z",
+     "shell.execute_reply": "2026-08-03T04:24:11.186657Z"
     }
    },
    "outputs": [
@@ -1364,7 +1364,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "e287973e",
+   "id": "ce836b87",
    "metadata": {},
    "source": [
     "`a+b, a-b, c` is the one to look at: it doubles the volume and gives axes of\n",
@@ -1396,13 +1396,13 @@
   {
    "cell_type": "code",
    "execution_count": 20,
-   "id": "7c06a77b",
+   "id": "71298fb1",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:12.117147Z",
-     "iopub.status.busy": "2026-08-03T03:45:12.117057Z",
-     "iopub.status.idle": "2026-08-03T03:45:12.470928Z",
-     "shell.execute_reply": "2026-08-03T03:45:12.470486Z"
+     "iopub.execute_input": "2026-08-03T04:24:11.187903Z",
+     "iopub.status.busy": "2026-08-03T04:24:11.187763Z",
+     "iopub.status.idle": "2026-08-03T04:24:11.531418Z",
+     "shell.execute_reply": "2026-08-03T04:24:11.531028Z"
     }
    },
    "outputs": [
@@ -1477,7 +1477,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "6ba10d77",
+   "id": "3e82b986",
    "metadata": {},
    "source": [
     "| | matverse | α·e²/4πε₀r |\n",
@@ -1505,13 +1505,13 @@
   {
    "cell_type": "code",
    "execution_count": 21,
-   "id": "72619d5a",
+   "id": "3a5fafda",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:12.471928Z",
-     "iopub.status.busy": "2026-08-03T03:45:12.471836Z",
-     "iopub.status.idle": "2026-08-03T03:45:12.473986Z",
-     "shell.execute_reply": "2026-08-03T03:45:12.473621Z"
+     "iopub.execute_input": "2026-08-03T04:24:11.532386Z",
+     "iopub.status.busy": "2026-08-03T04:24:11.532298Z",
+     "iopub.status.idle": "2026-08-03T04:24:11.534291Z",
+     "shell.execute_reply": "2026-08-03T04:24:11.533973Z"
     }
    },
    "outputs": [
@@ -1538,7 +1538,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "f9ca899b",
+   "id": "e71c362a",
    "metadata": {},
    "source": [
     "## What matverse does not do\n",
diff --git a/matverse_guide/docs/tutorials/getting_started.ipynb b/matverse_guide/docs/tutorials/getting_started.ipynb
index bd71b69..f136edc 100644
--- a/matverse_guide/docs/tutorials/getting_started.ipynb
+++ b/matverse_guide/docs/tutorials/getting_started.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "d3377fe5",
+   "id": "021f4a6e",
    "metadata": {},
    "source": [
     "# Screening real materials with matverse\n",
@@ -25,13 +25,13 @@
   {
    "cell_type": "code",
    "execution_count": 1,
-   "id": "ee27270b",
+   "id": "51c9ba1e",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:33.008193Z",
-     "iopub.status.busy": "2026-08-03T03:40:33.008117Z",
-     "iopub.status.idle": "2026-08-03T03:40:36.116854Z",
-     "shell.execute_reply": "2026-08-03T03:40:36.116377Z"
+     "iopub.execute_input": "2026-08-03T04:19:32.603432Z",
+     "iopub.status.busy": "2026-08-03T04:19:32.603350Z",
+     "iopub.status.idle": "2026-08-03T04:19:35.836785Z",
+     "shell.execute_reply": "2026-08-03T04:19:35.836313Z"
     }
    },
    "outputs": [
@@ -62,7 +62,7 @@
       " / / / / / / /_/ / /_ | |/ /  __/ /  (__  )  __/\n",
       "/_/ /_/ /_/\\__,_/\\__/ |___/\\___/_/  /____/\\___/\n",
       "\n",
-      "🔖 Version: 0.1.71   🧮 Functions: 211   📚 Tutorials: https://matverse.readthedocs.io/\n",
+      "🔖 Version: 0.1.71   🧮 Functions: 212   📚 Tutorials: https://matverse.readthedocs.io/\n",
       "✅ set_style complete.\n",
       "\n"
      ]
@@ -78,7 +78,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "a3ec313d",
+   "id": "917314ad",
    "metadata": {},
    "source": [
     "## Loading a dataset\n",
@@ -107,13 +107,13 @@
   {
    "cell_type": "code",
    "execution_count": 2,
-   "id": "c596a168",
+   "id": "286ad0b6",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:36.117949Z",
-     "iopub.status.busy": "2026-08-03T03:40:36.117713Z",
-     "iopub.status.idle": "2026-08-03T03:40:36.120936Z",
-     "shell.execute_reply": "2026-08-03T03:40:36.120583Z"
+     "iopub.execute_input": "2026-08-03T04:19:35.837932Z",
+     "iopub.status.busy": "2026-08-03T04:19:35.837624Z",
+     "iopub.status.idle": "2026-08-03T04:19:35.840808Z",
+     "shell.execute_reply": "2026-08-03T04:19:35.840475Z"
     }
    },
    "outputs": [
@@ -149,13 +149,13 @@
   {
    "cell_type": "code",
    "execution_count": 3,
-   "id": "28fddfd5",
+   "id": "72382fce",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:36.121709Z",
-     "iopub.status.busy": "2026-08-03T03:40:36.121619Z",
-     "iopub.status.idle": "2026-08-03T03:40:36.194417Z",
-     "shell.execute_reply": "2026-08-03T03:40:36.193994Z"
+     "iopub.execute_input": "2026-08-03T04:19:35.841506Z",
+     "iopub.status.busy": "2026-08-03T04:19:35.841424Z",
+     "iopub.status.idle": "2026-08-03T04:19:35.913438Z",
+     "shell.execute_reply": "2026-08-03T04:19:35.913032Z"
     }
    },
    "outputs": [
@@ -182,7 +182,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "8fd2e374",
+   "id": "b71c7525",
    "metadata": {},
    "source": [
     "`X` is the composition matrix and `var` is the periodic table. Neither was asked\n",
@@ -197,13 +197,13 @@
   {
    "cell_type": "code",
    "execution_count": 4,
-   "id": "d9cb4caa",
+   "id": "56824841",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:36.195451Z",
-     "iopub.status.busy": "2026-08-03T03:40:36.195257Z",
-     "iopub.status.idle": "2026-08-03T03:40:36.202443Z",
-     "shell.execute_reply": "2026-08-03T03:40:36.202072Z"
+     "iopub.execute_input": "2026-08-03T04:19:35.914357Z",
+     "iopub.status.busy": "2026-08-03T04:19:35.914170Z",
+     "iopub.status.idle": "2026-08-03T04:19:35.921850Z",
+     "shell.execute_reply": "2026-08-03T04:19:35.921504Z"
     }
    },
    "outputs": [
@@ -297,13 +297,13 @@
   {
    "cell_type": "code",
    "execution_count": 5,
-   "id": "1ca1c202",
+   "id": "7049b161",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:36.203299Z",
-     "iopub.status.busy": "2026-08-03T03:40:36.203150Z",
-     "iopub.status.idle": "2026-08-03T03:40:36.208683Z",
-     "shell.execute_reply": "2026-08-03T03:40:36.208330Z"
+     "iopub.execute_input": "2026-08-03T04:19:35.922569Z",
+     "iopub.status.busy": "2026-08-03T04:19:35.922485Z",
+     "iopub.status.idle": "2026-08-03T04:19:35.927703Z",
+     "shell.execute_reply": "2026-08-03T04:19:35.927381Z"
     }
    },
    "outputs": [
@@ -410,7 +410,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "82341b61",
+   "id": "1921db3e",
    "metadata": {},
    "source": [
     "Because `var` is the periodic table, the natural display of anything\n",
@@ -421,13 +421,13 @@
   {
    "cell_type": "code",
    "execution_count": 6,
-   "id": "912f250d",
+   "id": "f7d9038c",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:36.209486Z",
-     "iopub.status.busy": "2026-08-03T03:40:36.209344Z",
-     "iopub.status.idle": "2026-08-03T03:40:36.554940Z",
-     "shell.execute_reply": "2026-08-03T03:40:36.554568Z"
+     "iopub.execute_input": "2026-08-03T04:19:35.928402Z",
+     "iopub.status.busy": "2026-08-03T04:19:35.928319Z",
+     "iopub.status.idle": "2026-08-03T04:19:36.285188Z",
+     "shell.execute_reply": "2026-08-03T04:19:36.284778Z"
     }
    },
    "outputs": [
@@ -466,7 +466,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "41efdcea",
+   "id": "d85a3609",
    "metadata": {},
    "source": [
     "And you can just look at one, which catches the mistakes a number will not\n",
@@ -477,13 +477,13 @@
   {
    "cell_type": "code",
    "execution_count": 7,
-   "id": "32dcc6f7",
+   "id": "ee97399f",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:36.555849Z",
-     "iopub.status.busy": "2026-08-03T03:40:36.555758Z",
-     "iopub.status.idle": "2026-08-03T03:40:36.779853Z",
-     "shell.execute_reply": "2026-08-03T03:40:36.779439Z"
+     "iopub.execute_input": "2026-08-03T04:19:36.286147Z",
+     "iopub.status.busy": "2026-08-03T04:19:36.286051Z",
+     "iopub.status.idle": "2026-08-03T04:19:36.524859Z",
+     "shell.execute_reply": "2026-08-03T04:19:36.524443Z"
     }
    },
    "outputs": [
@@ -520,7 +520,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "6535da19",
+   "id": "e9df0d39",
    "metadata": {},
    "source": [
     "With `py3Dmol` installed the default backend is an interactive viewer instead.\n",
@@ -540,13 +540,13 @@
   {
    "cell_type": "code",
    "execution_count": 8,
-   "id": "c30ccf47",
+   "id": "52385254",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:36.780748Z",
-     "iopub.status.busy": "2026-08-03T03:40:36.780655Z",
-     "iopub.status.idle": "2026-08-03T03:40:37.107860Z",
-     "shell.execute_reply": "2026-08-03T03:40:37.107449Z"
+     "iopub.execute_input": "2026-08-03T04:19:36.525777Z",
+     "iopub.status.busy": "2026-08-03T04:19:36.525684Z",
+     "iopub.status.idle": "2026-08-03T04:19:36.854493Z",
+     "shell.execute_reply": "2026-08-03T04:19:36.854052Z"
     }
    },
    "outputs": [
@@ -633,13 +633,13 @@
   {
    "cell_type": "code",
    "execution_count": 9,
-   "id": "6928a4d9",
+   "id": "c287faed",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:37.108716Z",
-     "iopub.status.busy": "2026-08-03T03:40:37.108619Z",
-     "iopub.status.idle": "2026-08-03T03:40:41.610527Z",
-     "shell.execute_reply": "2026-08-03T03:40:41.610081Z"
+     "iopub.execute_input": "2026-08-03T04:19:36.855398Z",
+     "iopub.status.busy": "2026-08-03T04:19:36.855302Z",
+     "iopub.status.idle": "2026-08-03T04:19:41.336344Z",
+     "shell.execute_reply": "2026-08-03T04:19:41.335813Z"
     }
    },
    "outputs": [
@@ -716,13 +716,13 @@
   {
    "cell_type": "code",
    "execution_count": 10,
-   "id": "5c1f7d84",
+   "id": "5fb42618",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:41.611476Z",
-     "iopub.status.busy": "2026-08-03T03:40:41.611320Z",
-     "iopub.status.idle": "2026-08-03T03:40:41.859799Z",
-     "shell.execute_reply": "2026-08-03T03:40:41.859418Z"
+     "iopub.execute_input": "2026-08-03T04:19:41.337278Z",
+     "iopub.status.busy": "2026-08-03T04:19:41.337173Z",
+     "iopub.status.idle": "2026-08-03T04:19:41.586151Z",
+     "shell.execute_reply": "2026-08-03T04:19:41.585748Z"
     }
    },
    "outputs": [
@@ -808,13 +808,13 @@
   {
    "cell_type": "code",
    "execution_count": 11,
-   "id": "4cde9ea6",
+   "id": "f694403e",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:41.860730Z",
-     "iopub.status.busy": "2026-08-03T03:40:41.860638Z",
-     "iopub.status.idle": "2026-08-03T03:40:41.867609Z",
-     "shell.execute_reply": "2026-08-03T03:40:41.867253Z"
+     "iopub.execute_input": "2026-08-03T04:19:41.587099Z",
+     "iopub.status.busy": "2026-08-03T04:19:41.587006Z",
+     "iopub.status.idle": "2026-08-03T04:19:41.594088Z",
+     "shell.execute_reply": "2026-08-03T04:19:41.593724Z"
     }
    },
    "outputs": [
@@ -904,7 +904,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "41cb4360",
+   "id": "09ead5e7",
    "metadata": {},
    "source": [
     "The cheapest possible statement about electronic structure: line up the atomic\n",
@@ -931,7 +931,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "182fc355",
+   "id": "d823cd3c",
    "metadata": {},
    "source": [
     "`spacegroup` gives the symbol. This gives what the symbol *implies* — and\n",
@@ -950,7 +950,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "00a7d999",
+   "id": "f7563004",
    "metadata": {},
    "source": [
     "A space group says which symmetries a structure has. A **prototype** says which\n",
@@ -969,7 +969,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "b2e1a534",
+   "id": "5aa589c9",
    "metadata": {},
    "source": [
     "`spacegroup` is determined from the deposited coordinates, not copied from a\n",
@@ -991,13 +991,13 @@
   {
    "cell_type": "code",
    "execution_count": 12,
-   "id": "ca9b9de3",
+   "id": "9ff3a3f5",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:41.868330Z",
-     "iopub.status.busy": "2026-08-03T03:40:41.868245Z",
-     "iopub.status.idle": "2026-08-03T03:40:42.217447Z",
-     "shell.execute_reply": "2026-08-03T03:40:42.217045Z"
+     "iopub.execute_input": "2026-08-03T04:19:41.594905Z",
+     "iopub.status.busy": "2026-08-03T04:19:41.594759Z",
+     "iopub.status.idle": "2026-08-03T04:19:41.950122Z",
+     "shell.execute_reply": "2026-08-03T04:19:41.949692Z"
     }
    },
    "outputs": [
@@ -1021,13 +1021,13 @@
   {
    "cell_type": "code",
    "execution_count": 13,
-   "id": "3592fd87",
+   "id": "c6c4773a",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:42.218333Z",
-     "iopub.status.busy": "2026-08-03T03:40:42.218215Z",
-     "iopub.status.idle": "2026-08-03T03:40:42.348373Z",
-     "shell.execute_reply": "2026-08-03T03:40:42.347838Z"
+     "iopub.execute_input": "2026-08-03T04:19:41.951001Z",
+     "iopub.status.busy": "2026-08-03T04:19:41.950913Z",
+     "iopub.status.idle": "2026-08-03T04:19:42.082105Z",
+     "shell.execute_reply": "2026-08-03T04:19:42.081690Z"
     }
    },
    "outputs": [
@@ -1064,7 +1064,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "b2bce18d",
+   "id": "25a97881",
    "metadata": {},
    "source": [
     "LiFePO₄ and NaFePO₄ are the same framework with a different alkali, and the\n",
@@ -1079,13 +1079,13 @@
   {
    "cell_type": "code",
    "execution_count": 14,
-   "id": "2500c326",
+   "id": "b2d981bb",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:42.349336Z",
-     "iopub.status.busy": "2026-08-03T03:40:42.349160Z",
-     "iopub.status.idle": "2026-08-03T03:40:42.355077Z",
-     "shell.execute_reply": "2026-08-03T03:40:42.354724Z"
+     "iopub.execute_input": "2026-08-03T04:19:42.082962Z",
+     "iopub.status.busy": "2026-08-03T04:19:42.082873Z",
+     "iopub.status.idle": "2026-08-03T04:19:42.088719Z",
+     "shell.execute_reply": "2026-08-03T04:19:42.088340Z"
     }
    },
    "outputs": [
@@ -1159,7 +1159,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c8ec7cdd",
+   "id": "b5457151",
    "metadata": {},
    "source": [
     "Row 1 comes back at 1.00 and the runner-up at 0.06, which is the margin you want\n",
@@ -1183,13 +1183,13 @@
   {
    "cell_type": "code",
    "execution_count": 15,
-   "id": "889a03ec",
+   "id": "f47d1105",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:42.355807Z",
-     "iopub.status.busy": "2026-08-03T03:40:42.355720Z",
-     "iopub.status.idle": "2026-08-03T03:40:42.358278Z",
-     "shell.execute_reply": "2026-08-03T03:40:42.357938Z"
+     "iopub.execute_input": "2026-08-03T04:19:42.089449Z",
+     "iopub.status.busy": "2026-08-03T04:19:42.089364Z",
+     "iopub.status.idle": "2026-08-03T04:19:42.091866Z",
+     "shell.execute_reply": "2026-08-03T04:19:42.091570Z"
     }
    },
    "outputs": [
@@ -1216,7 +1216,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "04efb8dc",
+   "id": "00e17442",
    "metadata": {},
    "source": [
     "ASE's effective-medium theory is the only calculator matverse ships working. It\n",
@@ -1232,13 +1232,13 @@
   {
    "cell_type": "code",
    "execution_count": 16,
-   "id": "9387b98d",
+   "id": "2af08288",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:42.358985Z",
-     "iopub.status.busy": "2026-08-03T03:40:42.358907Z",
-     "iopub.status.idle": "2026-08-03T03:40:42.361665Z",
-     "shell.execute_reply": "2026-08-03T03:40:42.361345Z"
+     "iopub.execute_input": "2026-08-03T04:19:42.092568Z",
+     "iopub.status.busy": "2026-08-03T04:19:42.092483Z",
+     "iopub.status.idle": "2026-08-03T04:19:42.095257Z",
+     "shell.execute_reply": "2026-08-03T04:19:42.094941Z"
     }
    },
    "outputs": [
@@ -1273,7 +1273,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "d4d273d6",
+   "id": "949e6600",
    "metadata": {},
    "source": [
     "Registered, with its provenance attached — the method, the level of theory it\n",
@@ -1287,13 +1287,13 @@
   {
    "cell_type": "code",
    "execution_count": 17,
-   "id": "ba5425ae",
+   "id": "349ac694",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:42.362353Z",
-     "iopub.status.busy": "2026-08-03T03:40:42.362275Z",
-     "iopub.status.idle": "2026-08-03T03:40:42.373422Z",
-     "shell.execute_reply": "2026-08-03T03:40:42.373080Z"
+     "iopub.execute_input": "2026-08-03T04:19:42.095942Z",
+     "iopub.status.busy": "2026-08-03T04:19:42.095864Z",
+     "iopub.status.idle": "2026-08-03T04:19:42.107245Z",
+     "shell.execute_reply": "2026-08-03T04:19:42.106902Z"
     }
    },
    "outputs": [
@@ -1385,7 +1385,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "218470b5",
+   "id": "6c70c8af",
    "metadata": {},
    "source": [
     "Published room-temperature lattice parameters for the seven face-centred cubic\n",
@@ -1395,13 +1395,13 @@
   {
    "cell_type": "code",
    "execution_count": 18,
-   "id": "94eba1a9",
+   "id": "eb8ea958",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:42.374124Z",
-     "iopub.status.busy": "2026-08-03T03:40:42.374044Z",
-     "iopub.status.idle": "2026-08-03T03:40:42.562941Z",
-     "shell.execute_reply": "2026-08-03T03:40:42.562519Z"
+     "iopub.execute_input": "2026-08-03T04:19:42.107968Z",
+     "iopub.status.busy": "2026-08-03T04:19:42.107884Z",
+     "iopub.status.idle": "2026-08-03T04:19:42.299073Z",
+     "shell.execute_reply": "2026-08-03T04:19:42.298672Z"
     }
    },
    "outputs": [
@@ -1504,13 +1504,13 @@
   {
    "cell_type": "code",
    "execution_count": 19,
-   "id": "15e8880d",
+   "id": "ac20223d",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:42.563755Z",
-     "iopub.status.busy": "2026-08-03T03:40:42.563667Z",
-     "iopub.status.idle": "2026-08-03T03:40:42.565740Z",
-     "shell.execute_reply": "2026-08-03T03:40:42.565423Z"
+     "iopub.execute_input": "2026-08-03T04:19:42.299913Z",
+     "iopub.status.busy": "2026-08-03T04:19:42.299827Z",
+     "iopub.status.idle": "2026-08-03T04:19:42.301883Z",
+     "shell.execute_reply": "2026-08-03T04:19:42.301572Z"
     }
    },
    "outputs": [
@@ -1531,7 +1531,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "838d7464",
+   "id": "a30f21d4",
    "metadata": {},
    "source": [
     "The relaxed geometry becomes its own **variant** rather than replacing the\n",
@@ -1547,13 +1547,13 @@
   {
    "cell_type": "code",
    "execution_count": 20,
-   "id": "fd385cd9",
+   "id": "e96ac34e",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:42.566414Z",
-     "iopub.status.busy": "2026-08-03T03:40:42.566334Z",
-     "iopub.status.idle": "2026-08-03T03:40:42.900572Z",
-     "shell.execute_reply": "2026-08-03T03:40:42.900143Z"
+     "iopub.execute_input": "2026-08-03T04:19:42.302555Z",
+     "iopub.status.busy": "2026-08-03T04:19:42.302473Z",
+     "iopub.status.idle": "2026-08-03T04:19:42.642503Z",
+     "shell.execute_reply": "2026-08-03T04:19:42.642122Z"
     }
    },
    "outputs": [
@@ -1682,7 +1682,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "81bcafe1",
+   "id": "a90ced7c",
    "metadata": {},
    "source": [
     "Worth comparing against measured values rather than accepting:\n",
@@ -1726,20 +1726,20 @@
   {
    "cell_type": "code",
    "execution_count": 21,
-   "id": "5b03e077",
+   "id": "f15a78d0",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:42.901454Z",
-     "iopub.status.busy": "2026-08-03T03:40:42.901358Z",
-     "iopub.status.idle": "2026-08-03T03:40:43.019675Z",
-     "shell.execute_reply": "2026-08-03T03:40:43.019177Z"
+     "iopub.execute_input": "2026-08-03T04:19:42.643443Z",
+     "iopub.status.busy": "2026-08-03T04:19:42.643350Z",
+     "iopub.status.idle": "2026-08-03T04:19:42.764459Z",
+     "shell.execute_reply": "2026-08-03T04:19:42.764028Z"
     }
    },
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "<matplotlib.legend.Legend at 0x7f4a31c7ae70>"
+       "<matplotlib.legend.Legend at 0x7fe137739af0>"
       ]
      },
      "execution_count": 21,
@@ -1782,7 +1782,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "e38ab629",
+   "id": "f64abb53",
    "metadata": {},
    "source": [
     "Aluminium is the outlier, platinum is high, and the middle five track closely.\n",
@@ -1801,13 +1801,13 @@
   {
    "cell_type": "code",
    "execution_count": 22,
-   "id": "b163d48d",
+   "id": "20116813",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:43.020624Z",
-     "iopub.status.busy": "2026-08-03T03:40:43.020531Z",
-     "iopub.status.idle": "2026-08-03T03:40:43.158333Z",
-     "shell.execute_reply": "2026-08-03T03:40:43.157891Z"
+     "iopub.execute_input": "2026-08-03T04:19:42.765318Z",
+     "iopub.status.busy": "2026-08-03T04:19:42.765218Z",
+     "iopub.status.idle": "2026-08-03T04:19:42.905348Z",
+     "shell.execute_reply": "2026-08-03T04:19:42.904928Z"
     }
    },
    "outputs": [
@@ -1947,7 +1947,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "243feb0d",
+   "id": "7be4245a",
    "metadata": {},
    "source": [
     "Within 1.1% across seven metals and two independent implementations, and under\n",
@@ -1977,13 +1977,13 @@
   {
    "cell_type": "code",
    "execution_count": 23,
-   "id": "6967a3b6",
+   "id": "a4cbc689",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:43.159238Z",
-     "iopub.status.busy": "2026-08-03T03:40:43.159088Z",
-     "iopub.status.idle": "2026-08-03T03:40:43.287935Z",
-     "shell.execute_reply": "2026-08-03T03:40:43.287530Z"
+     "iopub.execute_input": "2026-08-03T04:19:42.906201Z",
+     "iopub.status.busy": "2026-08-03T04:19:42.906113Z",
+     "iopub.status.idle": "2026-08-03T04:19:43.035182Z",
+     "shell.execute_reply": "2026-08-03T04:19:43.034762Z"
     }
    },
    "outputs": [
@@ -2022,7 +2022,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "eb49623c",
+   "id": "40a8878b",
    "metadata": {},
    "source": [
     "## Off the zero-kelvin hull\n",
@@ -2037,13 +2037,13 @@
   {
    "cell_type": "code",
    "execution_count": 24,
-   "id": "0897ad9d",
+   "id": "c7759bb2",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:43.288783Z",
-     "iopub.status.busy": "2026-08-03T03:40:43.288694Z",
-     "iopub.status.idle": "2026-08-03T03:40:43.521675Z",
-     "shell.execute_reply": "2026-08-03T03:40:43.521257Z"
+     "iopub.execute_input": "2026-08-03T04:19:43.036062Z",
+     "iopub.status.busy": "2026-08-03T04:19:43.035973Z",
+     "iopub.status.idle": "2026-08-03T04:19:43.272141Z",
+     "shell.execute_reply": "2026-08-03T04:19:43.271727Z"
     }
    },
    "outputs": [
@@ -2154,7 +2154,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "59d0e4e2",
+   "id": "dbdff361",
    "metadata": {},
    "source": [
     "| volumetric expansion, /K | matverse | experiment |\n",
@@ -2187,13 +2187,13 @@
   {
    "cell_type": "code",
    "execution_count": 25,
-   "id": "80d31975",
+   "id": "43d859b5",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:43.522546Z",
-     "iopub.status.busy": "2026-08-03T03:40:43.522458Z",
-     "iopub.status.idle": "2026-08-03T03:40:43.657334Z",
-     "shell.execute_reply": "2026-08-03T03:40:43.656899Z"
+     "iopub.execute_input": "2026-08-03T04:19:43.273044Z",
+     "iopub.status.busy": "2026-08-03T04:19:43.272900Z",
+     "iopub.status.idle": "2026-08-03T04:19:43.408275Z",
+     "shell.execute_reply": "2026-08-03T04:19:43.407825Z"
     }
    },
    "outputs": [
@@ -2231,7 +2231,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "28ef7749",
+   "id": "72196f87",
    "metadata": {},
    "source": [
     "The phonons are also everything thermodynamics needs. `mv.prop.free_energy`\n",
@@ -2243,13 +2243,13 @@
   {
    "cell_type": "code",
    "execution_count": 26,
-   "id": "9bcd3571",
+   "id": "e68bb2f6",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:43.658226Z",
-     "iopub.status.busy": "2026-08-03T03:40:43.658079Z",
-     "iopub.status.idle": "2026-08-03T03:40:43.664428Z",
-     "shell.execute_reply": "2026-08-03T03:40:43.664013Z"
+     "iopub.execute_input": "2026-08-03T04:19:43.409273Z",
+     "iopub.status.busy": "2026-08-03T04:19:43.409099Z",
+     "iopub.status.idle": "2026-08-03T04:19:43.415513Z",
+     "shell.execute_reply": "2026-08-03T04:19:43.415132Z"
     }
    },
    "outputs": [
@@ -2351,7 +2351,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "880fa62d",
+   "id": "bf38556e",
    "metadata": {},
    "source": [
     "### The q-points a supercell cannot hold\n",
@@ -2381,13 +2381,13 @@
   {
    "cell_type": "code",
    "execution_count": 27,
-   "id": "9f022a9c",
+   "id": "95cbc3e2",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:43.665251Z",
-     "iopub.status.busy": "2026-08-03T03:40:43.665155Z",
-     "iopub.status.idle": "2026-08-03T03:40:48.330152Z",
-     "shell.execute_reply": "2026-08-03T03:40:48.329602Z"
+     "iopub.execute_input": "2026-08-03T04:19:43.416304Z",
+     "iopub.status.busy": "2026-08-03T04:19:43.416211Z",
+     "iopub.status.idle": "2026-08-03T04:19:48.162529Z",
+     "shell.execute_reply": "2026-08-03T04:19:48.162025Z"
     }
    },
    "outputs": [
@@ -2421,7 +2421,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c86c22a3",
+   "id": "dfb9f1d0",
    "metadata": {},
    "source": [
     "Interpolation is also the only way to get a *dispersion*. A supercell holds a\n",
@@ -2437,13 +2437,13 @@
   {
    "cell_type": "code",
    "execution_count": 28,
-   "id": "8df6d80a",
+   "id": "b3e28526",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:48.331265Z",
-     "iopub.status.busy": "2026-08-03T03:40:48.331097Z",
-     "iopub.status.idle": "2026-08-03T03:40:48.740645Z",
-     "shell.execute_reply": "2026-08-03T03:40:48.740190Z"
+     "iopub.execute_input": "2026-08-03T04:19:48.163610Z",
+     "iopub.status.busy": "2026-08-03T04:19:48.163510Z",
+     "iopub.status.idle": "2026-08-03T04:19:48.584843Z",
+     "shell.execute_reply": "2026-08-03T04:19:48.584380Z"
     }
    },
    "outputs": [
@@ -2481,7 +2481,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "69e8a382",
+   "id": "fbc5c198",
    "metadata": {},
    "source": [
     "That is the check a hull cannot make, and the reason the two cells above are\n",
@@ -2505,13 +2505,13 @@
   {
    "cell_type": "code",
    "execution_count": 29,
-   "id": "63cad5ea",
+   "id": "1156ca81",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:48.741598Z",
-     "iopub.status.busy": "2026-08-03T03:40:48.741447Z",
-     "iopub.status.idle": "2026-08-03T03:40:48.974732Z",
-     "shell.execute_reply": "2026-08-03T03:40:48.974358Z"
+     "iopub.execute_input": "2026-08-03T04:19:48.585747Z",
+     "iopub.status.busy": "2026-08-03T04:19:48.585656Z",
+     "iopub.status.idle": "2026-08-03T04:19:48.819893Z",
+     "shell.execute_reply": "2026-08-03T04:19:48.819472Z"
     }
    },
    "outputs": [
@@ -2547,7 +2547,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "1c552958",
+   "id": "43db47a3",
    "metadata": {},
    "source": [
     "The dashed line at zero is where `mv.pl.bands` would normally draw the Fermi\n",
@@ -2565,13 +2565,13 @@
   {
    "cell_type": "code",
    "execution_count": 30,
-   "id": "620a91e5",
+   "id": "8184cd83",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:48.975934Z",
-     "iopub.status.busy": "2026-08-03T03:40:48.975841Z",
-     "iopub.status.idle": "2026-08-03T03:40:48.978919Z",
-     "shell.execute_reply": "2026-08-03T03:40:48.978578Z"
+     "iopub.execute_input": "2026-08-03T04:19:48.821087Z",
+     "iopub.status.busy": "2026-08-03T04:19:48.820998Z",
+     "iopub.status.idle": "2026-08-03T04:19:48.824217Z",
+     "shell.execute_reply": "2026-08-03T04:19:48.823846Z"
     }
    },
    "outputs": [
@@ -2601,13 +2601,13 @@
   {
    "cell_type": "code",
    "execution_count": 31,
-   "id": "b94b1abe",
+   "id": "273b38f7",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:48.979631Z",
-     "iopub.status.busy": "2026-08-03T03:40:48.979547Z",
-     "iopub.status.idle": "2026-08-03T03:40:48.984761Z",
-     "shell.execute_reply": "2026-08-03T03:40:48.984408Z"
+     "iopub.execute_input": "2026-08-03T04:19:48.825556Z",
+     "iopub.status.busy": "2026-08-03T04:19:48.825459Z",
+     "iopub.status.idle": "2026-08-03T04:19:48.830740Z",
+     "shell.execute_reply": "2026-08-03T04:19:48.830422Z"
     }
    },
    "outputs": [
@@ -2715,7 +2715,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "a9c35e37",
+   "id": "a7a94e44",
    "metadata": {},
    "source": [
     "Subset when you actually want the short list — the object is an ordinary\n",
@@ -2731,13 +2731,13 @@
   {
    "cell_type": "code",
    "execution_count": 32,
-   "id": "c664b6b6",
+   "id": "130d7976",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:48.985495Z",
-     "iopub.status.busy": "2026-08-03T03:40:48.985413Z",
-     "iopub.status.idle": "2026-08-03T03:40:48.996790Z",
-     "shell.execute_reply": "2026-08-03T03:40:48.996425Z"
+     "iopub.execute_input": "2026-08-03T04:19:48.831562Z",
+     "iopub.status.busy": "2026-08-03T04:19:48.831431Z",
+     "iopub.status.idle": "2026-08-03T04:19:48.842661Z",
+     "shell.execute_reply": "2026-08-03T04:19:48.842258Z"
     }
    },
    "outputs": [
@@ -2855,7 +2855,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "e0c02e4b",
+   "id": "72dca316",
    "metadata": {},
    "source": [
     "With seven elementals this is a formality. On a library of thousands it is the\n",
@@ -2868,13 +2868,13 @@
   {
    "cell_type": "code",
    "execution_count": 33,
-   "id": "937235e5",
+   "id": "71b91f45",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:48.997587Z",
-     "iopub.status.busy": "2026-08-03T03:40:48.997500Z",
-     "iopub.status.idle": "2026-08-03T03:40:48.999487Z",
-     "shell.execute_reply": "2026-08-03T03:40:48.999164Z"
+     "iopub.execute_input": "2026-08-03T04:19:48.843447Z",
+     "iopub.status.busy": "2026-08-03T04:19:48.843364Z",
+     "iopub.status.idle": "2026-08-03T04:19:48.845375Z",
+     "shell.execute_reply": "2026-08-03T04:19:48.845020Z"
     }
    },
    "outputs": [
@@ -2908,13 +2908,13 @@
   {
    "cell_type": "code",
    "execution_count": 34,
-   "id": "b109c004",
+   "id": "00107d28",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:49.000155Z",
-     "iopub.status.busy": "2026-08-03T03:40:49.000074Z",
-     "iopub.status.idle": "2026-08-03T03:40:49.230805Z",
-     "shell.execute_reply": "2026-08-03T03:40:49.230387Z"
+     "iopub.execute_input": "2026-08-03T04:19:48.846034Z",
+     "iopub.status.busy": "2026-08-03T04:19:48.845952Z",
+     "iopub.status.idle": "2026-08-03T04:19:49.078676Z",
+     "shell.execute_reply": "2026-08-03T04:19:49.078260Z"
     }
    },
    "outputs": [
@@ -2940,7 +2940,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "8830b972",
+   "id": "7b6f64b9",
    "metadata": {},
    "source": [
     "Parameters are recorded with each call, so the history replays as code rather\n",
diff --git a/matverse_guide/docs/tutorials/infrastructure.ipynb b/matverse_guide/docs/tutorials/infrastructure.ipynb
index a8b3d37..f99f806 100644
--- a/matverse_guide/docs/tutorials/infrastructure.ipynb
+++ b/matverse_guide/docs/tutorials/infrastructure.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "9a9b84c2",
+   "id": "7ed9e43e",
    "metadata": {},
    "source": [
     "# Infrastructure\n",
@@ -18,13 +18,13 @@
   {
    "cell_type": "code",
    "execution_count": 1,
-   "id": "c6c2ebe7",
+   "id": "1ab7e9ac",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:29.119042Z",
-     "iopub.status.busy": "2026-08-03T03:45:29.118964Z",
-     "iopub.status.idle": "2026-08-03T03:45:32.768979Z",
-     "shell.execute_reply": "2026-08-03T03:45:32.768550Z"
+     "iopub.execute_input": "2026-08-03T04:24:28.450254Z",
+     "iopub.status.busy": "2026-08-03T04:24:28.450170Z",
+     "iopub.status.idle": "2026-08-03T04:24:31.500157Z",
+     "shell.execute_reply": "2026-08-03T04:24:31.499692Z"
     }
    },
    "outputs": [
@@ -55,7 +55,7 @@
       " / / / / / / /_/ / /_ | |/ /  __/ /  (__  )  __/\n",
       "/_/ /_/ /_/\\__,_/\\__/ |___/\\___/_/  /____/\\___/\n",
       "\n",
-      "🔖 Version: 0.1.71   🧮 Functions: 211   📚 Tutorials: https://matverse.readthedocs.io/\n",
+      "🔖 Version: 0.1.71   🧮 Functions: 212   📚 Tutorials: https://matverse.readthedocs.io/\n",
       "✅ set_style complete.\n",
       "\n"
      ]
@@ -72,13 +72,13 @@
   {
    "cell_type": "code",
    "execution_count": 2,
-   "id": "418e9a1b",
+   "id": "e3d3f78e",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:32.770298Z",
-     "iopub.status.busy": "2026-08-03T03:45:32.770040Z",
-     "iopub.status.idle": "2026-08-03T03:45:32.917512Z",
-     "shell.execute_reply": "2026-08-03T03:45:32.917090Z"
+     "iopub.execute_input": "2026-08-03T04:24:31.501319Z",
+     "iopub.status.busy": "2026-08-03T04:24:31.501057Z",
+     "iopub.status.idle": "2026-08-03T04:24:31.648678Z",
+     "shell.execute_reply": "2026-08-03T04:24:31.648259Z"
     }
    },
    "outputs": [
@@ -173,7 +173,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "1b16ea57",
+   "id": "a2a5e84b",
    "metadata": {},
    "source": [
     "## What is this object carrying?\n",
@@ -185,13 +185,13 @@
   {
    "cell_type": "code",
    "execution_count": 3,
-   "id": "0f8cc259",
+   "id": "cd758519",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:32.918448Z",
-     "iopub.status.busy": "2026-08-03T03:45:32.918344Z",
-     "iopub.status.idle": "2026-08-03T03:45:32.920526Z",
-     "shell.execute_reply": "2026-08-03T03:45:32.920141Z"
+     "iopub.execute_input": "2026-08-03T04:24:31.649630Z",
+     "iopub.status.busy": "2026-08-03T04:24:31.649474Z",
+     "iopub.status.idle": "2026-08-03T04:24:31.651558Z",
+     "shell.execute_reply": "2026-08-03T04:24:31.651217Z"
     }
    },
    "outputs": [
@@ -217,7 +217,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "ce164eb0",
+   "id": "3bb03bd0",
    "metadata": {},
    "source": [
     "## Units\n",
@@ -230,13 +230,13 @@
   {
    "cell_type": "code",
    "execution_count": 4,
-   "id": "1d1ccc9c",
+   "id": "d7809976",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:32.921327Z",
-     "iopub.status.busy": "2026-08-03T03:45:32.921207Z",
-     "iopub.status.idle": "2026-08-03T03:45:32.923396Z",
-     "shell.execute_reply": "2026-08-03T03:45:32.923058Z"
+     "iopub.execute_input": "2026-08-03T04:24:31.652370Z",
+     "iopub.status.busy": "2026-08-03T04:24:31.652288Z",
+     "iopub.status.idle": "2026-08-03T04:24:31.654383Z",
+     "shell.execute_reply": "2026-08-03T04:24:31.654053Z"
     }
    },
    "outputs": [
@@ -268,13 +268,13 @@
   {
    "cell_type": "code",
    "execution_count": 5,
-   "id": "d5d390ad",
+   "id": "d069b1b3",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:32.924127Z",
-     "iopub.status.busy": "2026-08-03T03:45:32.924041Z",
-     "iopub.status.idle": "2026-08-03T03:45:32.926559Z",
-     "shell.execute_reply": "2026-08-03T03:45:32.926250Z"
+     "iopub.execute_input": "2026-08-03T04:24:31.655167Z",
+     "iopub.status.busy": "2026-08-03T04:24:31.655022Z",
+     "iopub.status.idle": "2026-08-03T04:24:31.657527Z",
+     "shell.execute_reply": "2026-08-03T04:24:31.657178Z"
     }
    },
    "outputs": [
@@ -304,7 +304,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "504834db",
+   "id": "7193ab54",
    "metadata": {},
    "source": [
     "Every column matverse wrote has a unit; `lattice_parameter` and `nsites` come\n",
@@ -315,13 +315,13 @@
   {
    "cell_type": "code",
    "execution_count": 6,
-   "id": "9c0ef7ed",
+   "id": "add764c8",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:32.927282Z",
-     "iopub.status.busy": "2026-08-03T03:45:32.927197Z",
-     "iopub.status.idle": "2026-08-03T03:45:32.930026Z",
-     "shell.execute_reply": "2026-08-03T03:45:32.929721Z"
+     "iopub.execute_input": "2026-08-03T04:24:31.658287Z",
+     "iopub.status.busy": "2026-08-03T04:24:31.658196Z",
+     "iopub.status.idle": "2026-08-03T04:24:31.661105Z",
+     "shell.execute_reply": "2026-08-03T04:24:31.660757Z"
     }
    },
    "outputs": [
@@ -345,7 +345,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "93ce1003",
+   "id": "af78be25",
    "metadata": {},
    "source": [
     "`mv.utils.convert` goes the other way — it takes a column in *someone else's*\n",
@@ -358,13 +358,13 @@
   {
    "cell_type": "code",
    "execution_count": 7,
-   "id": "5e92c81f",
+   "id": "82900121",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:32.930729Z",
-     "iopub.status.busy": "2026-08-03T03:45:32.930648Z",
-     "iopub.status.idle": "2026-08-03T03:45:32.936693Z",
-     "shell.execute_reply": "2026-08-03T03:45:32.936352Z"
+     "iopub.execute_input": "2026-08-03T04:24:31.661859Z",
+     "iopub.status.busy": "2026-08-03T04:24:31.661777Z",
+     "iopub.status.idle": "2026-08-03T04:24:31.667754Z",
+     "shell.execute_reply": "2026-08-03T04:24:31.667406Z"
     }
    },
    "outputs": [
@@ -477,7 +477,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "8e73cca2",
+   "id": "2f9d47fa",
    "metadata": {},
    "source": [
     "`reported_energy_ev` and `energy_per_atom_emt` agree, which is the check worth\n",
@@ -493,13 +493,13 @@
   {
    "cell_type": "code",
    "execution_count": 8,
-   "id": "06d7caad",
+   "id": "584c139a",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:32.937404Z",
-     "iopub.status.busy": "2026-08-03T03:45:32.937321Z",
-     "iopub.status.idle": "2026-08-03T03:45:32.939378Z",
-     "shell.execute_reply": "2026-08-03T03:45:32.939061Z"
+     "iopub.execute_input": "2026-08-03T04:24:31.668533Z",
+     "iopub.status.busy": "2026-08-03T04:24:31.668452Z",
+     "iopub.status.idle": "2026-08-03T04:24:31.670497Z",
+     "shell.execute_reply": "2026-08-03T04:24:31.670179Z"
     }
    },
    "outputs": [
@@ -520,7 +520,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "2f081053",
+   "id": "e1c59841",
    "metadata": {},
    "source": [
     "## Surviving a walltime limit\n",
@@ -534,13 +534,13 @@
   {
    "cell_type": "code",
    "execution_count": 9,
-   "id": "5fbcd448",
+   "id": "b0e3ee2a",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:32.940053Z",
-     "iopub.status.busy": "2026-08-03T03:45:32.939972Z",
-     "iopub.status.idle": "2026-08-03T03:45:32.980761Z",
-     "shell.execute_reply": "2026-08-03T03:45:32.980388Z"
+     "iopub.execute_input": "2026-08-03T04:24:31.671205Z",
+     "iopub.status.busy": "2026-08-03T04:24:31.671126Z",
+     "iopub.status.idle": "2026-08-03T04:24:31.711178Z",
+     "shell.execute_reply": "2026-08-03T04:24:31.710800Z"
     }
    },
    "outputs": [
@@ -566,7 +566,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "477265b9",
+   "id": "8c9102ab",
    "metadata": {},
    "source": [
     "`mv.utils.resume` answers the question a restarted job actually asks: *which\n",
@@ -576,13 +576,13 @@
   {
    "cell_type": "code",
    "execution_count": 10,
-   "id": "682dc915",
+   "id": "ef6c8d9b",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:32.981683Z",
-     "iopub.status.busy": "2026-08-03T03:45:32.981590Z",
-     "iopub.status.idle": "2026-08-03T03:45:33.009582Z",
-     "shell.execute_reply": "2026-08-03T03:45:33.009110Z"
+     "iopub.execute_input": "2026-08-03T04:24:31.711960Z",
+     "iopub.status.busy": "2026-08-03T04:24:31.711872Z",
+     "iopub.status.idle": "2026-08-03T04:24:31.739420Z",
+     "shell.execute_reply": "2026-08-03T04:24:31.739039Z"
     }
    },
    "outputs": [
@@ -609,7 +609,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "65c6c696",
+   "id": "c9bbce42",
    "metadata": {},
    "source": [
     "Three rows were done before the job died; four remain. Note that this works on\n",
@@ -633,13 +633,13 @@
   {
    "cell_type": "code",
    "execution_count": 11,
-   "id": "28f8567b",
+   "id": "af14e961",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:33.010451Z",
-     "iopub.status.busy": "2026-08-03T03:45:33.010355Z",
-     "iopub.status.idle": "2026-08-03T03:45:33.023304Z",
-     "shell.execute_reply": "2026-08-03T03:45:33.022851Z"
+     "iopub.execute_input": "2026-08-03T04:24:31.740170Z",
+     "iopub.status.busy": "2026-08-03T04:24:31.740083Z",
+     "iopub.status.idle": "2026-08-03T04:24:31.752706Z",
+     "shell.execute_reply": "2026-08-03T04:24:31.752320Z"
     }
    },
    "outputs": [
@@ -660,7 +660,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "694c8c43",
+   "id": "d1ae930e",
    "metadata": {},
    "source": [
     "`map_chunks` runs an operation over each piece, optionally checkpointing as it\n",
@@ -671,13 +671,13 @@
   {
    "cell_type": "code",
    "execution_count": 12,
-   "id": "2dc0f8c1",
+   "id": "67528561",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:33.024115Z",
-     "iopub.status.busy": "2026-08-03T03:45:33.024022Z",
-     "iopub.status.idle": "2026-08-03T03:45:33.158893Z",
-     "shell.execute_reply": "2026-08-03T03:45:33.158527Z"
+     "iopub.execute_input": "2026-08-03T04:24:31.753469Z",
+     "iopub.status.busy": "2026-08-03T04:24:31.753377Z",
+     "iopub.status.idle": "2026-08-03T04:24:31.885411Z",
+     "shell.execute_reply": "2026-08-03T04:24:31.885000Z"
     }
    },
    "outputs": [
@@ -708,13 +708,13 @@
   {
    "cell_type": "code",
    "execution_count": 13,
-   "id": "7332109a",
+   "id": "e5d6aed5",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:33.159824Z",
-     "iopub.status.busy": "2026-08-03T03:45:33.159734Z",
-     "iopub.status.idle": "2026-08-03T03:45:33.164153Z",
-     "shell.execute_reply": "2026-08-03T03:45:33.163824Z"
+     "iopub.execute_input": "2026-08-03T04:24:31.886275Z",
+     "iopub.status.busy": "2026-08-03T04:24:31.886183Z",
+     "iopub.status.idle": "2026-08-03T04:24:31.890470Z",
+     "shell.execute_reply": "2026-08-03T04:24:31.890123Z"
     }
    },
    "outputs": [
@@ -805,7 +805,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "cc40df65",
+   "id": "6e45652d",
    "metadata": {},
    "source": [
     "The results landed on the parent object even though the work happened\n",
@@ -821,13 +821,13 @@
   {
    "cell_type": "code",
    "execution_count": 14,
-   "id": "2d56a54a",
+   "id": "4e64df7d",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:33.164892Z",
-     "iopub.status.busy": "2026-08-03T03:45:33.164806Z",
-     "iopub.status.idle": "2026-08-03T03:45:33.167189Z",
-     "shell.execute_reply": "2026-08-03T03:45:33.166871Z"
+     "iopub.execute_input": "2026-08-03T04:24:31.891170Z",
+     "iopub.status.busy": "2026-08-03T04:24:31.891089Z",
+     "iopub.status.idle": "2026-08-03T04:24:31.893489Z",
+     "shell.execute_reply": "2026-08-03T04:24:31.893087Z"
     }
    },
    "outputs": [
@@ -872,7 +872,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "cb92983b",
+   "id": "0c1cc002",
    "metadata": {},
    "source": [
     "### Submitting it\n",
@@ -885,21 +885,21 @@
   {
    "cell_type": "code",
    "execution_count": 15,
-   "id": "93377931",
+   "id": "37253e52",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:33.167880Z",
-     "iopub.status.busy": "2026-08-03T03:45:33.167800Z",
-     "iopub.status.idle": "2026-08-03T03:45:33.169874Z",
-     "shell.execute_reply": "2026-08-03T03:45:33.169593Z"
+     "iopub.execute_input": "2026-08-03T04:24:31.894194Z",
+     "iopub.status.busy": "2026-08-03T04:24:31.894114Z",
+     "iopub.status.idle": "2026-08-03T04:24:31.896361Z",
+     "shell.execute_reply": "2026-08-03T04:24:31.896012Z"
     }
    },
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "{'script': '/tmp/tmpnpneww_q/screen.sbatch',\n",
-       " 'command': 'sbatch /tmp/tmpnpneww_q/screen.sbatch',\n",
+       "{'script': '/tmp/tmpqpfsm9g_/screen.sbatch',\n",
+       " 'command': 'sbatch /tmp/tmpqpfsm9g_/screen.sbatch',\n",
        " 'job_id': None,\n",
        " 'state': 'dry run'}"
       ]
@@ -916,7 +916,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c55f1800",
+   "id": "54fbf1df",
    "metadata": {},
    "source": [
     "`dry_run=True` returns the command without running it, which is what you want\n",
@@ -930,21 +930,21 @@
   {
    "cell_type": "code",
    "execution_count": 16,
-   "id": "acbd708b",
+   "id": "e4724c88",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:33.170591Z",
-     "iopub.status.busy": "2026-08-03T03:45:33.170513Z",
-     "iopub.status.idle": "2026-08-03T03:45:33.172511Z",
-     "shell.execute_reply": "2026-08-03T03:45:33.172210Z"
+     "iopub.execute_input": "2026-08-03T04:24:31.897111Z",
+     "iopub.status.busy": "2026-08-03T04:24:31.896971Z",
+     "iopub.status.idle": "2026-08-03T04:24:31.899071Z",
+     "shell.execute_reply": "2026-08-03T04:24:31.898730Z"
     }
    },
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "[{'script': '/tmp/tmpnpneww_q/screen.sbatch',\n",
-       "  'command': 'sbatch /tmp/tmpnpneww_q/screen.sbatch',\n",
+       "[{'script': '/tmp/tmpqpfsm9g_/screen.sbatch',\n",
+       "  'command': 'sbatch /tmp/tmpqpfsm9g_/screen.sbatch',\n",
        "  'job_id': None,\n",
        "  'state': 'dry run'}]"
       ]
@@ -961,13 +961,13 @@
   {
    "cell_type": "code",
    "execution_count": 17,
-   "id": "07ec9f65",
+   "id": "5cc0c66d",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:33.173164Z",
-     "iopub.status.busy": "2026-08-03T03:45:33.173087Z",
-     "iopub.status.idle": "2026-08-03T03:45:33.175014Z",
-     "shell.execute_reply": "2026-08-03T03:45:33.174718Z"
+     "iopub.execute_input": "2026-08-03T04:24:31.899851Z",
+     "iopub.status.busy": "2026-08-03T04:24:31.899723Z",
+     "iopub.status.idle": "2026-08-03T04:24:31.901736Z",
+     "shell.execute_reply": "2026-08-03T04:24:31.901419Z"
     }
    },
    "outputs": [
@@ -990,7 +990,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "a0ccc3d9",
+   "id": "80894f59",
    "metadata": {},
    "source": [
     "With real submissions that reads `squeue`, and falls back to `sacct` for jobs\n",
@@ -1019,13 +1019,13 @@
   {
    "cell_type": "code",
    "execution_count": 18,
-   "id": "4312bcb5",
+   "id": "33034783",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:33.176015Z",
-     "iopub.status.busy": "2026-08-03T03:45:33.175935Z",
-     "iopub.status.idle": "2026-08-03T03:45:33.178058Z",
-     "shell.execute_reply": "2026-08-03T03:45:33.177762Z"
+     "iopub.execute_input": "2026-08-03T04:24:31.902421Z",
+     "iopub.status.busy": "2026-08-03T04:24:31.902341Z",
+     "iopub.status.idle": "2026-08-03T04:24:31.904419Z",
+     "shell.execute_reply": "2026-08-03T04:24:31.904134Z"
     }
    },
    "outputs": [
@@ -1064,13 +1064,13 @@
   {
    "cell_type": "code",
    "execution_count": 19,
-   "id": "92b67de2",
+   "id": "5e6b8a62",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:33.178737Z",
-     "iopub.status.busy": "2026-08-03T03:45:33.178658Z",
-     "iopub.status.idle": "2026-08-03T03:45:33.738539Z",
-     "shell.execute_reply": "2026-08-03T03:45:33.738158Z"
+     "iopub.execute_input": "2026-08-03T04:24:31.905123Z",
+     "iopub.status.busy": "2026-08-03T04:24:31.905042Z",
+     "iopub.status.idle": "2026-08-03T04:24:32.456247Z",
+     "shell.execute_reply": "2026-08-03T04:24:32.455820Z"
     }
    },
    "outputs": [
@@ -1095,13 +1095,13 @@
   {
    "cell_type": "code",
    "execution_count": 20,
-   "id": "35d28037",
+   "id": "ecd4c217",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:33.739768Z",
-     "iopub.status.busy": "2026-08-03T03:45:33.739515Z",
-     "iopub.status.idle": "2026-08-03T03:45:33.741976Z",
-     "shell.execute_reply": "2026-08-03T03:45:33.741663Z"
+     "iopub.execute_input": "2026-08-03T04:24:32.457364Z",
+     "iopub.status.busy": "2026-08-03T04:24:32.457071Z",
+     "iopub.status.idle": "2026-08-03T04:24:32.459714Z",
+     "shell.execute_reply": "2026-08-03T04:24:32.459368Z"
     }
    },
    "outputs": [
@@ -1122,7 +1122,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "a6929891",
+   "id": "3a3ac98a",
    "metadata": {},
    "source": [
     "INCAR, POSCAR, KPOINTS and a POTCAR *specification* — the last is a list of\n",
@@ -1135,20 +1135,20 @@
   {
    "cell_type": "code",
    "execution_count": 21,
-   "id": "f3f03855",
+   "id": "30000470",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:33.742706Z",
-     "iopub.status.busy": "2026-08-03T03:45:33.742626Z",
-     "iopub.status.idle": "2026-08-03T03:45:33.745087Z",
-     "shell.execute_reply": "2026-08-03T03:45:33.744807Z"
+     "iopub.execute_input": "2026-08-03T04:24:32.460520Z",
+     "iopub.status.busy": "2026-08-03T04:24:32.460383Z",
+     "iopub.status.idle": "2026-08-03T04:24:32.463091Z",
+     "shell.execute_reply": "2026-08-03T04:24:32.462722Z"
     }
    },
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "{'root': '/tmp/tmpnpneww_q/runs',\n",
+       "{'root': '/tmp/tmpqpfsm9g_/runs',\n",
        " 'n_total': 2,\n",
        " 'n_finished': 0,\n",
        " 'n_missing': 2,\n",
@@ -1167,7 +1167,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "555a80ba",
+   "id": "8d00aad8",
    "metadata": {},
    "source": [
     "Nothing has run, so both are missing. Pretend one finished:"
@@ -1176,20 +1176,20 @@
   {
    "cell_type": "code",
    "execution_count": 22,
-   "id": "a57d263f",
+   "id": "3c03ff5b",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:33.745794Z",
-     "iopub.status.busy": "2026-08-03T03:45:33.745712Z",
-     "iopub.status.idle": "2026-08-03T03:45:33.748082Z",
-     "shell.execute_reply": "2026-08-03T03:45:33.747776Z"
+     "iopub.execute_input": "2026-08-03T04:24:32.463899Z",
+     "iopub.status.busy": "2026-08-03T04:24:32.463754Z",
+     "iopub.status.idle": "2026-08-03T04:24:32.466364Z",
+     "shell.execute_reply": "2026-08-03T04:24:32.465999Z"
     }
    },
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "{'root': '/tmp/tmpnpneww_q/runs',\n",
+       "{'root': '/tmp/tmpqpfsm9g_/runs',\n",
        " 'n_total': 2,\n",
        " 'n_finished': 1,\n",
        " 'n_missing': 1,\n",
@@ -1209,7 +1209,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "4ccd4f3c",
+   "id": "aa5129cf",
    "metadata": {},
    "source": [
     "```{note}\n",
@@ -1227,13 +1227,13 @@
   {
    "cell_type": "code",
    "execution_count": 23,
-   "id": "bdfa7db9",
+   "id": "82e895ca",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:33.748742Z",
-     "iopub.status.busy": "2026-08-03T03:45:33.748662Z",
-     "iopub.status.idle": "2026-08-03T03:45:33.755465Z",
-     "shell.execute_reply": "2026-08-03T03:45:33.755150Z"
+     "iopub.execute_input": "2026-08-03T04:24:32.467110Z",
+     "iopub.status.busy": "2026-08-03T04:24:32.467024Z",
+     "iopub.status.idle": "2026-08-03T04:24:32.474129Z",
+     "shell.execute_reply": "2026-08-03T04:24:32.473755Z"
     }
    },
    "outputs": [
@@ -1299,7 +1299,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "cf3d98f4",
+   "id": "3dd7da57",
    "metadata": {},
    "source": [
     "Both are NaN with a reason, because the `<modeling/>` above is not a real\n",
@@ -1314,13 +1314,13 @@
   {
    "cell_type": "code",
    "execution_count": 24,
-   "id": "18b52109",
+   "id": "a5583a96",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:33.756146Z",
-     "iopub.status.busy": "2026-08-03T03:45:33.756064Z",
-     "iopub.status.idle": "2026-08-03T03:45:33.759679Z",
-     "shell.execute_reply": "2026-08-03T03:45:33.759373Z"
+     "iopub.execute_input": "2026-08-03T04:24:32.474893Z",
+     "iopub.status.busy": "2026-08-03T04:24:32.474807Z",
+     "iopub.status.idle": "2026-08-03T04:24:32.478567Z",
+     "shell.execute_reply": "2026-08-03T04:24:32.478225Z"
     }
    },
    "outputs": [
@@ -1353,7 +1353,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "75601403",
+   "id": "e5af0e42",
    "metadata": {},
    "source": [
     "`read_dos` fills the density of states onto the shared energy grid, and derives\n",
@@ -1374,13 +1374,13 @@
   {
    "cell_type": "code",
    "execution_count": 25,
-   "id": "1483c5c9",
+   "id": "440175c2",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:33.760478Z",
-     "iopub.status.busy": "2026-08-03T03:45:33.760394Z",
-     "iopub.status.idle": "2026-08-03T03:45:33.762430Z",
-     "shell.execute_reply": "2026-08-03T03:45:33.762096Z"
+     "iopub.execute_input": "2026-08-03T04:24:32.479351Z",
+     "iopub.status.busy": "2026-08-03T04:24:32.479262Z",
+     "iopub.status.idle": "2026-08-03T04:24:32.481263Z",
+     "shell.execute_reply": "2026-08-03T04:24:32.480934Z"
     }
    },
    "outputs": [
@@ -1402,13 +1402,13 @@
   {
    "cell_type": "code",
    "execution_count": 26,
-   "id": "06401822",
+   "id": "7b2d5e34",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:33.763134Z",
-     "iopub.status.busy": "2026-08-03T03:45:33.763047Z",
-     "iopub.status.idle": "2026-08-03T03:45:33.765025Z",
-     "shell.execute_reply": "2026-08-03T03:45:33.764725Z"
+     "iopub.execute_input": "2026-08-03T04:24:32.481917Z",
+     "iopub.status.busy": "2026-08-03T04:24:32.481835Z",
+     "iopub.status.idle": "2026-08-03T04:24:32.483733Z",
+     "shell.execute_reply": "2026-08-03T04:24:32.483423Z"
     }
    },
    "outputs": [
@@ -1429,7 +1429,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "7574ae97",
+   "id": "29ab76ff",
    "metadata": {},
    "source": [
     "```{seealso}\n",
diff --git a/matverse_guide/docs/tutorials/interfaces.ipynb b/matverse_guide/docs/tutorials/interfaces.ipynb
index e03c072..1702152 100644
--- a/matverse_guide/docs/tutorials/interfaces.ipynb
+++ b/matverse_guide/docs/tutorials/interfaces.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "57bad804",
+   "id": "9b55aa07",
    "metadata": {},
    "source": [
     "# Interfaces\n",
@@ -28,13 +28,13 @@
   {
    "cell_type": "code",
    "execution_count": 1,
-   "id": "6fdda01a",
+   "id": "f805bf8c",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:09.841603Z",
-     "iopub.status.busy": "2026-08-03T03:44:09.841519Z",
-     "iopub.status.idle": "2026-08-03T03:44:12.957770Z",
-     "shell.execute_reply": "2026-08-03T03:44:12.957258Z"
+     "iopub.execute_input": "2026-08-03T04:23:09.070254Z",
+     "iopub.status.busy": "2026-08-03T04:23:09.070161Z",
+     "iopub.status.idle": "2026-08-03T04:23:12.354946Z",
+     "shell.execute_reply": "2026-08-03T04:23:12.354408Z"
     }
    },
    "outputs": [
@@ -65,7 +65,7 @@
       " / / / / / / /_/ / /_ | |/ /  __/ /  (__  )  __/\n",
       "/_/ /_/ /_/\\__,_/\\__/ |___/\\___/_/  /____/\\___/\n",
       "\n",
-      "🔖 Version: 0.1.71   🧮 Functions: 211   📚 Tutorials: https://matverse.readthedocs.io/\n",
+      "🔖 Version: 0.1.71   🧮 Functions: 212   📚 Tutorials: https://matverse.readthedocs.io/\n",
       "✅ set_style complete.\n",
       "\n"
      ]
@@ -81,7 +81,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "512d0790",
+   "id": "dca11055",
    "metadata": {},
    "source": [
     "## Loading a dataset\n",
@@ -94,13 +94,13 @@
   {
    "cell_type": "code",
    "execution_count": 2,
-   "id": "46a4cac2",
+   "id": "160caabf",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:12.958941Z",
-     "iopub.status.busy": "2026-08-03T03:44:12.958675Z",
-     "iopub.status.idle": "2026-08-03T03:44:13.094644Z",
-     "shell.execute_reply": "2026-08-03T03:44:13.094213Z"
+     "iopub.execute_input": "2026-08-03T04:23:12.356194Z",
+     "iopub.status.busy": "2026-08-03T04:23:12.355918Z",
+     "iopub.status.idle": "2026-08-03T04:23:12.491733Z",
+     "shell.execute_reply": "2026-08-03T04:23:12.491256Z"
     }
    },
    "outputs": [
@@ -175,7 +175,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "e94c34cb",
+   "id": "a4aa6d43",
    "metadata": {},
    "source": [
     "## Will the lattices match?\n",
@@ -189,13 +189,13 @@
   {
    "cell_type": "code",
    "execution_count": 3,
-   "id": "349431cc",
+   "id": "7d34e058",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:13.095482Z",
-     "iopub.status.busy": "2026-08-03T03:44:13.095380Z",
-     "iopub.status.idle": "2026-08-03T03:44:14.271888Z",
-     "shell.execute_reply": "2026-08-03T03:44:14.271470Z"
+     "iopub.execute_input": "2026-08-03T04:23:12.492808Z",
+     "iopub.status.busy": "2026-08-03T04:23:12.492683Z",
+     "iopub.status.idle": "2026-08-03T04:23:13.667211Z",
+     "shell.execute_reply": "2026-08-03T04:23:13.666778Z"
     }
    },
    "outputs": [
@@ -221,13 +221,13 @@
   {
    "cell_type": "code",
    "execution_count": 4,
-   "id": "d2116bf8",
+   "id": "99eb5a9f",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:14.273113Z",
-     "iopub.status.busy": "2026-08-03T03:44:14.272764Z",
-     "iopub.status.idle": "2026-08-03T03:44:14.279574Z",
-     "shell.execute_reply": "2026-08-03T03:44:14.279199Z"
+     "iopub.execute_input": "2026-08-03T04:23:13.668472Z",
+     "iopub.status.busy": "2026-08-03T04:23:13.668165Z",
+     "iopub.status.idle": "2026-08-03T04:23:13.675087Z",
+     "shell.execute_reply": "2026-08-03T04:23:13.674734Z"
     }
    },
    "outputs": [
@@ -363,7 +363,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "a0afa0e0",
+   "id": "c230c634",
    "metadata": {},
    "source": [
     "Six rows for three materials: the pairing is **ordered**, because copper grown\n",
@@ -382,20 +382,20 @@
   {
    "cell_type": "code",
    "execution_count": 5,
-   "id": "e1743722",
+   "id": "8a229290",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:14.280377Z",
-     "iopub.status.busy": "2026-08-03T03:44:14.280284Z",
-     "iopub.status.idle": "2026-08-03T03:44:14.400866Z",
-     "shell.execute_reply": "2026-08-03T03:44:14.400457Z"
+     "iopub.execute_input": "2026-08-03T04:23:13.675882Z",
+     "iopub.status.busy": "2026-08-03T04:23:13.675792Z",
+     "iopub.status.idle": "2026-08-03T04:23:13.798871Z",
+     "shell.execute_reply": "2026-08-03T04:23:13.798455Z"
     }
    },
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "<matplotlib.legend.Legend at 0x7fe051b61430>"
+       "<matplotlib.legend.Legend at 0x7f1b7944a150>"
       ]
      },
      "execution_count": 5,
@@ -435,7 +435,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "2565857e",
+   "id": "f0747de7",
    "metadata": {},
    "source": [
     "Tighten the threshold and the screen starts discriminating — which is the\n",
@@ -445,13 +445,13 @@
   {
    "cell_type": "code",
    "execution_count": 6,
-   "id": "22849272",
+   "id": "fef0fab3",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:14.401683Z",
-     "iopub.status.busy": "2026-08-03T03:44:14.401590Z",
-     "iopub.status.idle": "2026-08-03T03:44:14.660063Z",
-     "shell.execute_reply": "2026-08-03T03:44:14.659640Z"
+     "iopub.execute_input": "2026-08-03T04:23:13.799757Z",
+     "iopub.status.busy": "2026-08-03T04:23:13.799664Z",
+     "iopub.status.idle": "2026-08-03T04:23:14.053644Z",
+     "shell.execute_reply": "2026-08-03T04:23:14.053132Z"
     }
    },
    "outputs": [
@@ -551,7 +551,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "a1030f82",
+   "id": "c9c7b95b",
    "metadata": {},
    "source": [
     "## What happens at the contact?\n",
@@ -567,13 +567,13 @@
   {
    "cell_type": "code",
    "execution_count": 7,
-   "id": "ddc40874",
+   "id": "f64d836d",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:14.660998Z",
-     "iopub.status.busy": "2026-08-03T03:44:14.660861Z",
-     "iopub.status.idle": "2026-08-03T03:44:15.069420Z",
-     "shell.execute_reply": "2026-08-03T03:44:15.068964Z"
+     "iopub.execute_input": "2026-08-03T04:23:14.054612Z",
+     "iopub.status.busy": "2026-08-03T04:23:14.054464Z",
+     "iopub.status.idle": "2026-08-03T04:23:14.471858Z",
+     "shell.execute_reply": "2026-08-03T04:23:14.471484Z"
     }
    },
    "outputs": [
@@ -674,7 +674,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "dfd2bc7a",
+   "id": "812db129",
    "metadata": {},
    "source": [
     "All zero, and that is the correct answer for this dataset rather than a\n",
@@ -690,13 +690,13 @@
   {
    "cell_type": "code",
    "execution_count": 8,
-   "id": "0315e9cd",
+   "id": "a27a2b5c",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:15.070416Z",
-     "iopub.status.busy": "2026-08-03T03:44:15.070252Z",
-     "iopub.status.idle": "2026-08-03T03:44:15.087306Z",
-     "shell.execute_reply": "2026-08-03T03:44:15.086873Z"
+     "iopub.execute_input": "2026-08-03T04:23:14.472843Z",
+     "iopub.status.busy": "2026-08-03T04:23:14.472738Z",
+     "iopub.status.idle": "2026-08-03T04:23:14.488962Z",
+     "shell.execute_reply": "2026-08-03T04:23:14.488544Z"
     }
    },
    "outputs": [
@@ -780,13 +780,13 @@
   {
    "cell_type": "code",
    "execution_count": 9,
-   "id": "f8e3c1b8",
+   "id": "eade6619",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:15.088137Z",
-     "iopub.status.busy": "2026-08-03T03:44:15.088047Z",
-     "iopub.status.idle": "2026-08-03T03:44:15.337119Z",
-     "shell.execute_reply": "2026-08-03T03:44:15.336712Z"
+     "iopub.execute_input": "2026-08-03T04:23:14.489812Z",
+     "iopub.status.busy": "2026-08-03T04:23:14.489720Z",
+     "iopub.status.idle": "2026-08-03T04:23:14.734056Z",
+     "shell.execute_reply": "2026-08-03T04:23:14.733659Z"
     }
    },
    "outputs": [
@@ -896,7 +896,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "d770fb9e",
+   "id": "8efd7956",
    "metadata": {},
    "source": [
     "**Ni + 3 Al → Al₃Ni at −0.45 eV/atom.** Put aluminium against nickel and it\n",
@@ -924,13 +924,13 @@
   {
    "cell_type": "code",
    "execution_count": 10,
-   "id": "6952c8c0",
+   "id": "74ac91c9",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:15.337934Z",
-     "iopub.status.busy": "2026-08-03T03:44:15.337843Z",
-     "iopub.status.idle": "2026-08-03T03:44:18.286961Z",
-     "shell.execute_reply": "2026-08-03T03:44:18.286167Z"
+     "iopub.execute_input": "2026-08-03T04:23:14.734932Z",
+     "iopub.status.busy": "2026-08-03T04:23:14.734833Z",
+     "iopub.status.idle": "2026-08-03T04:23:17.638068Z",
+     "shell.execute_reply": "2026-08-03T04:23:17.637480Z"
     }
    },
    "outputs": [
@@ -1000,13 +1000,13 @@
   {
    "cell_type": "code",
    "execution_count": 11,
-   "id": "456cbb4a",
+   "id": "37d30259",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:18.288349Z",
-     "iopub.status.busy": "2026-08-03T03:44:18.288199Z",
-     "iopub.status.idle": "2026-08-03T03:44:18.291169Z",
-     "shell.execute_reply": "2026-08-03T03:44:18.290818Z"
+     "iopub.execute_input": "2026-08-03T04:23:17.639511Z",
+     "iopub.status.busy": "2026-08-03T04:23:17.639391Z",
+     "iopub.status.idle": "2026-08-03T04:23:17.641985Z",
+     "shell.execute_reply": "2026-08-03T04:23:17.641646Z"
     }
    },
    "outputs": [
@@ -1033,7 +1033,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "770c0e89",
+   "id": "e83ce887",
    "metadata": {},
    "source": [
     "One cell per **termination**. Cutting the same orientation at a different plane\n",
@@ -1049,13 +1049,13 @@
   {
    "cell_type": "code",
    "execution_count": 12,
-   "id": "addafe03",
+   "id": "77e94281",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:18.291913Z",
-     "iopub.status.busy": "2026-08-03T03:44:18.291829Z",
-     "iopub.status.idle": "2026-08-03T03:44:18.294157Z",
-     "shell.execute_reply": "2026-08-03T03:44:18.293824Z"
+     "iopub.execute_input": "2026-08-03T04:23:17.642904Z",
+     "iopub.status.busy": "2026-08-03T04:23:17.642781Z",
+     "iopub.status.idle": "2026-08-03T04:23:17.645263Z",
+     "shell.execute_reply": "2026-08-03T04:23:17.644908Z"
     }
    },
    "outputs": [
@@ -1077,13 +1077,13 @@
   {
    "cell_type": "code",
    "execution_count": 13,
-   "id": "829c11ca",
+   "id": "cdb7a2d7",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:18.294866Z",
-     "iopub.status.busy": "2026-08-03T03:44:18.294784Z",
-     "iopub.status.idle": "2026-08-03T03:44:18.398680Z",
-     "shell.execute_reply": "2026-08-03T03:44:18.398280Z"
+     "iopub.execute_input": "2026-08-03T04:23:17.646008Z",
+     "iopub.status.busy": "2026-08-03T04:23:17.645920Z",
+     "iopub.status.idle": "2026-08-03T04:23:17.750746Z",
+     "shell.execute_reply": "2026-08-03T04:23:17.750304Z"
     }
    },
    "outputs": [
@@ -1143,7 +1143,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "0937ad2d",
+   "id": "3b21f73e",
    "metadata": {},
    "source": [
     "```{note}\n",
@@ -1163,13 +1163,13 @@
   {
    "cell_type": "code",
    "execution_count": 14,
-   "id": "7d2ce377",
+   "id": "c556e41c",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:18.399495Z",
-     "iopub.status.busy": "2026-08-03T03:44:18.399404Z",
-     "iopub.status.idle": "2026-08-03T03:44:18.405147Z",
-     "shell.execute_reply": "2026-08-03T03:44:18.404786Z"
+     "iopub.execute_input": "2026-08-03T04:23:17.751693Z",
+     "iopub.status.busy": "2026-08-03T04:23:17.751582Z",
+     "iopub.status.idle": "2026-08-03T04:23:17.757380Z",
+     "shell.execute_reply": "2026-08-03T04:23:17.757032Z"
     }
    },
    "outputs": [
@@ -1279,7 +1279,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "d137c1ee",
+   "id": "153dd92b",
    "metadata": {},
    "source": [
     "A pairing is usable when the lattices fit *and* the contact is inert. Neither\n",
@@ -1291,13 +1291,13 @@
   {
    "cell_type": "code",
    "execution_count": 15,
-   "id": "ea486d73",
+   "id": "f0afcb68",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:18.406041Z",
-     "iopub.status.busy": "2026-08-03T03:44:18.405955Z",
-     "iopub.status.idle": "2026-08-03T03:44:18.408054Z",
-     "shell.execute_reply": "2026-08-03T03:44:18.407690Z"
+     "iopub.execute_input": "2026-08-03T04:23:17.758201Z",
+     "iopub.status.busy": "2026-08-03T04:23:17.758112Z",
+     "iopub.status.idle": "2026-08-03T04:23:17.760181Z",
+     "shell.execute_reply": "2026-08-03T04:23:17.759854Z"
     }
    },
    "outputs": [
@@ -1318,7 +1318,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "62f9ef24",
+   "id": "57de37e4",
    "metadata": {},
    "source": [
     "```{seealso}\n",
diff --git a/matverse_guide/docs/tutorials/magnetic_ordering.ipynb b/matverse_guide/docs/tutorials/magnetic_ordering.ipynb
index c463833..b6946e2 100644
--- a/matverse_guide/docs/tutorials/magnetic_ordering.ipynb
+++ b/matverse_guide/docs/tutorials/magnetic_ordering.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "6dcdfaca",
+   "id": "95d40b5d",
    "metadata": {},
    "source": [
     "# Magnetic ordering\n",
@@ -24,13 +24,13 @@
   {
    "cell_type": "code",
    "execution_count": 1,
-   "id": "786f9e57",
+   "id": "bff5c86c",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:52.694064Z",
-     "iopub.status.busy": "2026-08-03T03:43:52.693989Z",
-     "iopub.status.idle": "2026-08-03T03:43:55.902042Z",
-     "shell.execute_reply": "2026-08-03T03:43:55.901608Z"
+     "iopub.execute_input": "2026-08-03T04:22:53.052600Z",
+     "iopub.status.busy": "2026-08-03T04:22:53.052524Z",
+     "iopub.status.idle": "2026-08-03T04:22:56.114193Z",
+     "shell.execute_reply": "2026-08-03T04:22:56.113733Z"
     }
    },
    "outputs": [
@@ -61,7 +61,7 @@
       " / / / / / / /_/ / /_ | |/ /  __/ /  (__  )  __/\n",
       "/_/ /_/ /_/\\__,_/\\__/ |___/\\___/_/  /____/\\___/\n",
       "\n",
-      "🔖 Version: 0.1.71   🧮 Functions: 211   📚 Tutorials: https://matverse.readthedocs.io/\n",
+      "🔖 Version: 0.1.71   🧮 Functions: 212   📚 Tutorials: https://matverse.readthedocs.io/\n",
       "✅ set_style complete.\n",
       "\n"
      ]
@@ -77,7 +77,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "8ff9acc0",
+   "id": "70237ba8",
    "metadata": {},
    "source": [
     "## Loading a dataset\n",
@@ -89,13 +89,13 @@
   {
    "cell_type": "code",
    "execution_count": 2,
-   "id": "a24a07a6",
+   "id": "499b503e",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:55.903168Z",
-     "iopub.status.busy": "2026-08-03T03:43:55.902928Z",
-     "iopub.status.idle": "2026-08-03T03:43:56.028436Z",
-     "shell.execute_reply": "2026-08-03T03:43:56.028037Z"
+     "iopub.execute_input": "2026-08-03T04:22:56.115352Z",
+     "iopub.status.busy": "2026-08-03T04:22:56.115042Z",
+     "iopub.status.idle": "2026-08-03T04:22:56.241707Z",
+     "shell.execute_reply": "2026-08-03T04:22:56.241356Z"
     }
    },
    "outputs": [
@@ -183,7 +183,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "bfb0263a",
+   "id": "260dd802",
    "metadata": {},
    "source": [
     "## Which elements can even carry a moment"
@@ -192,13 +192,13 @@
   {
    "cell_type": "code",
    "execution_count": 3,
-   "id": "c07d1095",
+   "id": "993843fd",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:56.029301Z",
-     "iopub.status.busy": "2026-08-03T03:43:56.029202Z",
-     "iopub.status.idle": "2026-08-03T03:43:56.979584Z",
-     "shell.execute_reply": "2026-08-03T03:43:56.979149Z"
+     "iopub.execute_input": "2026-08-03T04:22:56.242682Z",
+     "iopub.status.busy": "2026-08-03T04:22:56.242585Z",
+     "iopub.status.idle": "2026-08-03T04:22:57.205324Z",
+     "shell.execute_reply": "2026-08-03T04:22:57.204875Z"
     }
    },
    "outputs": [
@@ -280,7 +280,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "7792e6ac",
+   "id": "3a25b501",
    "metadata": {},
    "source": [
     "Read those two columns carefully, because they answer different questions.\n",
@@ -302,13 +302,13 @@
   {
    "cell_type": "code",
    "execution_count": 4,
-   "id": "b2a3858e",
+   "id": "2d5651ef",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:56.980520Z",
-     "iopub.status.busy": "2026-08-03T03:43:56.980418Z",
-     "iopub.status.idle": "2026-08-03T03:43:56.982781Z",
-     "shell.execute_reply": "2026-08-03T03:43:56.982436Z"
+     "iopub.execute_input": "2026-08-03T04:22:57.206225Z",
+     "iopub.status.busy": "2026-08-03T04:22:57.206128Z",
+     "iopub.status.idle": "2026-08-03T04:22:57.208461Z",
+     "shell.execute_reply": "2026-08-03T04:22:57.208125Z"
     }
    },
    "outputs": [
@@ -348,7 +348,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "07a15a7b",
+   "id": "9e993a43",
    "metadata": {},
    "source": [
     "## Enumerating orderings\n",
@@ -361,13 +361,13 @@
   {
    "cell_type": "code",
    "execution_count": 5,
-   "id": "47b77731",
+   "id": "db487b06",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:56.983574Z",
-     "iopub.status.busy": "2026-08-03T03:43:56.983429Z",
-     "iopub.status.idle": "2026-08-03T03:43:57.192267Z",
-     "shell.execute_reply": "2026-08-03T03:43:57.191887Z"
+     "iopub.execute_input": "2026-08-03T04:22:57.209172Z",
+     "iopub.status.busy": "2026-08-03T04:22:57.209090Z",
+     "iopub.status.idle": "2026-08-03T04:22:57.425802Z",
+     "shell.execute_reply": "2026-08-03T04:22:57.425378Z"
     }
    },
    "outputs": [
@@ -395,13 +395,13 @@
   {
    "cell_type": "code",
    "execution_count": 6,
-   "id": "b0c90c97",
+   "id": "f8916a91",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:57.193225Z",
-     "iopub.status.busy": "2026-08-03T03:43:57.193002Z",
-     "iopub.status.idle": "2026-08-03T03:43:57.204405Z",
-     "shell.execute_reply": "2026-08-03T03:43:57.204004Z"
+     "iopub.execute_input": "2026-08-03T04:22:57.426822Z",
+     "iopub.status.busy": "2026-08-03T04:22:57.426595Z",
+     "iopub.status.idle": "2026-08-03T04:22:57.438100Z",
+     "shell.execute_reply": "2026-08-03T04:22:57.437738Z"
     }
    },
    "outputs": [
@@ -536,7 +536,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "7c695c96",
+   "id": "f6bcaeeb",
    "metadata": {},
    "source": [
     "Three things worth reading in that table.\n",
@@ -557,13 +557,13 @@
   {
    "cell_type": "code",
    "execution_count": 7,
-   "id": "4d986e31",
+   "id": "d9c864c9",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:57.205198Z",
-     "iopub.status.busy": "2026-08-03T03:43:57.205111Z",
-     "iopub.status.idle": "2026-08-03T03:43:57.207348Z",
-     "shell.execute_reply": "2026-08-03T03:43:57.207015Z"
+     "iopub.execute_input": "2026-08-03T04:22:57.438865Z",
+     "iopub.status.busy": "2026-08-03T04:22:57.438776Z",
+     "iopub.status.idle": "2026-08-03T04:22:57.441106Z",
+     "shell.execute_reply": "2026-08-03T04:22:57.440676Z"
     }
    },
    "outputs": [
@@ -584,7 +584,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "30a96305",
+   "id": "73bca00a",
    "metadata": {},
    "source": [
     "```{note}\n",
@@ -601,13 +601,13 @@
   {
    "cell_type": "code",
    "execution_count": 8,
-   "id": "7a3ad05d",
+   "id": "b854781d",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:57.208035Z",
-     "iopub.status.busy": "2026-08-03T03:43:57.207955Z",
-     "iopub.status.idle": "2026-08-03T03:43:57.209883Z",
-     "shell.execute_reply": "2026-08-03T03:43:57.209596Z"
+     "iopub.execute_input": "2026-08-03T04:22:57.441845Z",
+     "iopub.status.busy": "2026-08-03T04:22:57.441758Z",
+     "iopub.status.idle": "2026-08-03T04:22:57.443823Z",
+     "shell.execute_reply": "2026-08-03T04:22:57.443476Z"
     }
    },
    "outputs": [
@@ -629,7 +629,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "23c2e540",
+   "id": "1cbc7384",
    "metadata": {},
    "source": [
     "## Picking the ground state\n",
@@ -641,13 +641,13 @@
   {
    "cell_type": "code",
    "execution_count": 9,
-   "id": "20649001",
+   "id": "829a98bf",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:57.210856Z",
-     "iopub.status.busy": "2026-08-03T03:43:57.210780Z",
-     "iopub.status.idle": "2026-08-03T03:43:57.228844Z",
-     "shell.execute_reply": "2026-08-03T03:43:57.228462Z"
+     "iopub.execute_input": "2026-08-03T04:22:57.448119Z",
+     "iopub.status.busy": "2026-08-03T04:22:57.448030Z",
+     "iopub.status.idle": "2026-08-03T04:22:57.466498Z",
+     "shell.execute_reply": "2026-08-03T04:22:57.466116Z"
     }
    },
    "outputs": [
@@ -726,7 +726,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "7997fa45",
+   "id": "408a0ff9",
    "metadata": {},
    "source": [
     "## The spread is zero, and that is the answer\n",
@@ -746,13 +746,13 @@
   {
    "cell_type": "code",
    "execution_count": 10,
-   "id": "196cc0bd",
+   "id": "14f3992c",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:57.229647Z",
-     "iopub.status.busy": "2026-08-03T03:43:57.229556Z",
-     "iopub.status.idle": "2026-08-03T03:43:57.231660Z",
-     "shell.execute_reply": "2026-08-03T03:43:57.231337Z"
+     "iopub.execute_input": "2026-08-03T04:22:57.468355Z",
+     "iopub.status.busy": "2026-08-03T04:22:57.468267Z",
+     "iopub.status.idle": "2026-08-03T04:22:57.470417Z",
+     "shell.execute_reply": "2026-08-03T04:22:57.470070Z"
     }
    },
    "outputs": [
@@ -776,7 +776,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "cf982138",
+   "id": "9d4e4ead",
    "metadata": {},
    "source": [
     "```{warning}\n",
@@ -819,13 +819,13 @@
   {
    "cell_type": "code",
    "execution_count": 11,
-   "id": "165265bc",
+   "id": "27ea87e5",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:57.232328Z",
-     "iopub.status.busy": "2026-08-03T03:43:57.232249Z",
-     "iopub.status.idle": "2026-08-03T03:43:57.234285Z",
-     "shell.execute_reply": "2026-08-03T03:43:57.233971Z"
+     "iopub.execute_input": "2026-08-03T04:22:57.471167Z",
+     "iopub.status.busy": "2026-08-03T04:22:57.471086Z",
+     "iopub.status.idle": "2026-08-03T04:22:57.473176Z",
+     "shell.execute_reply": "2026-08-03T04:22:57.472852Z"
     }
    },
    "outputs": [
@@ -846,7 +846,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "bc70bddc",
+   "id": "18ab7a48",
    "metadata": {},
    "source": [
     "That is deliberate. `mv.thermo.hull` needs no special case for magnetism: it\n",
@@ -867,7 +867,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c90966b1",
+   "id": "141a4101",
    "metadata": {},
    "source": [
     "## The other thing a d shell does\n",
@@ -884,13 +884,13 @@
   {
    "cell_type": "code",
    "execution_count": 12,
-   "id": "e7874359",
+   "id": "6d638e0b",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:57.234981Z",
-     "iopub.status.busy": "2026-08-03T03:43:57.234899Z",
-     "iopub.status.idle": "2026-08-03T03:43:57.456698Z",
-     "shell.execute_reply": "2026-08-03T03:43:57.456331Z"
+     "iopub.execute_input": "2026-08-03T04:22:57.473949Z",
+     "iopub.status.busy": "2026-08-03T04:22:57.473871Z",
+     "iopub.status.idle": "2026-08-03T04:22:57.695784Z",
+     "shell.execute_reply": "2026-08-03T04:22:57.695402Z"
     }
    },
    "outputs": [
@@ -979,7 +979,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "7f736990",
+   "id": "387aa753",
    "metadata": {},
    "source": [
     "Mn³⁺ and Ni³⁺ come out **strong** and Ti⁴⁺ inactive, which is the textbook\n",
@@ -1003,7 +1003,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "80092cf3",
+   "id": "56e88dc4",
    "metadata": {},
    "source": [
     "## How far above room temperature does it stay a magnet?\n",
@@ -1019,13 +1019,13 @@
   {
    "cell_type": "code",
    "execution_count": 13,
-   "id": "fc025f54",
+   "id": "b39964d1",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:57.457547Z",
-     "iopub.status.busy": "2026-08-03T03:43:57.457460Z",
-     "iopub.status.idle": "2026-08-03T03:43:57.480332Z",
-     "shell.execute_reply": "2026-08-03T03:43:57.479953Z"
+     "iopub.execute_input": "2026-08-03T04:22:57.696727Z",
+     "iopub.status.busy": "2026-08-03T04:22:57.696641Z",
+     "iopub.status.idle": "2026-08-03T04:22:57.719435Z",
+     "shell.execute_reply": "2026-08-03T04:22:57.719052Z"
     }
    },
    "outputs": [
@@ -1104,7 +1104,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "66d8d3f3",
+   "id": "c963af48",
    "metadata": {},
    "source": [
     "The ferromagnetic arrangement is lower, so the coupling is positive and the\n",
@@ -1126,7 +1126,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "db1cdf19",
+   "id": "685e3770",
    "metadata": {},
    "source": [
     "### When the fit has nothing to fit\n",
@@ -1140,13 +1140,13 @@
   {
    "cell_type": "code",
    "execution_count": 14,
-   "id": "53a74c33",
+   "id": "2f4b7845",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:57.481080Z",
-     "iopub.status.busy": "2026-08-03T03:43:57.480993Z",
-     "iopub.status.idle": "2026-08-03T03:43:57.485850Z",
-     "shell.execute_reply": "2026-08-03T03:43:57.485496Z"
+     "iopub.execute_input": "2026-08-03T04:22:57.720308Z",
+     "iopub.status.busy": "2026-08-03T04:22:57.720216Z",
+     "iopub.status.idle": "2026-08-03T04:22:57.724987Z",
+     "shell.execute_reply": "2026-08-03T04:22:57.724635Z"
     }
    },
    "outputs": [
@@ -1184,7 +1184,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "92d4af1a",
+   "id": "a2fc3748",
    "metadata": {},
    "source": [
     "A NaN and a stated reason, rather than a number near zero that would read as\n",
@@ -1193,7 +1193,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "d236556f",
+   "id": "11a24f9e",
    "metadata": {},
    "source": [
     "## What the moments cost in symmetry\n",
@@ -1212,13 +1212,13 @@
   {
    "cell_type": "code",
    "execution_count": 15,
-   "id": "15c76269",
+   "id": "13962d99",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:57.486644Z",
-     "iopub.status.busy": "2026-08-03T03:43:57.486553Z",
-     "iopub.status.idle": "2026-08-03T03:43:57.587614Z",
-     "shell.execute_reply": "2026-08-03T03:43:57.587214Z"
+     "iopub.execute_input": "2026-08-03T04:22:57.725776Z",
+     "iopub.status.busy": "2026-08-03T04:22:57.725691Z",
+     "iopub.status.idle": "2026-08-03T04:22:57.827018Z",
+     "shell.execute_reply": "2026-08-03T04:22:57.826629Z"
     }
    },
    "outputs": [
@@ -1308,7 +1308,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "59196a3c",
+   "id": "3033481e",
    "metadata": {},
    "source": [
     "bcc iron has **96** operations. With no moments all 96 survive. With any\n",
diff --git a/matverse_guide/docs/tutorials/models_and_campaigns.ipynb b/matverse_guide/docs/tutorials/models_and_campaigns.ipynb
index 77ce1a5..2f67505 100644
--- a/matverse_guide/docs/tutorials/models_and_campaigns.ipynb
+++ b/matverse_guide/docs/tutorials/models_and_campaigns.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "6cad374c",
+   "id": "b1ed1289",
    "metadata": {},
    "source": [
     "# Models and campaigns\n",
@@ -19,13 +19,13 @@
   {
    "cell_type": "code",
    "execution_count": 1,
-   "id": "9c4abf5a",
+   "id": "9a0981ea",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:16.858342Z",
-     "iopub.status.busy": "2026-08-03T03:41:16.858262Z",
-     "iopub.status.idle": "2026-08-03T03:41:19.824390Z",
-     "shell.execute_reply": "2026-08-03T03:41:19.823886Z"
+     "iopub.execute_input": "2026-08-03T04:20:17.862730Z",
+     "iopub.status.busy": "2026-08-03T04:20:17.862651Z",
+     "iopub.status.idle": "2026-08-03T04:20:20.903796Z",
+     "shell.execute_reply": "2026-08-03T04:20:20.903345Z"
     }
    },
    "outputs": [
@@ -56,7 +56,7 @@
       " / / / / / / /_/ / /_ | |/ /  __/ /  (__  )  __/\n",
       "/_/ /_/ /_/\\__,_/\\__/ |___/\\___/_/  /____/\\___/\n",
       "\n",
-      "🔖 Version: 0.1.71   🧮 Functions: 211   📚 Tutorials: https://matverse.readthedocs.io/\n",
+      "🔖 Version: 0.1.71   🧮 Functions: 212   📚 Tutorials: https://matverse.readthedocs.io/\n",
       "✅ set_style complete.\n",
       "\n"
      ]
@@ -72,7 +72,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "2ab741a4",
+   "id": "d1ddc1c0",
    "metadata": {},
    "source": [
     "## Loading a dataset\n",
@@ -85,13 +85,13 @@
   {
    "cell_type": "code",
    "execution_count": 2,
-   "id": "d6922859",
+   "id": "dd334c8d",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:19.825484Z",
-     "iopub.status.busy": "2026-08-03T03:41:19.825233Z",
-     "iopub.status.idle": "2026-08-03T03:41:19.879480Z",
-     "shell.execute_reply": "2026-08-03T03:41:19.879084Z"
+     "iopub.execute_input": "2026-08-03T04:20:20.904937Z",
+     "iopub.status.busy": "2026-08-03T04:20:20.904697Z",
+     "iopub.status.idle": "2026-08-03T04:20:20.958545Z",
+     "shell.execute_reply": "2026-08-03T04:20:20.958147Z"
     }
    },
    "outputs": [
@@ -128,7 +128,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "30eccebd",
+   "id": "19370182",
    "metadata": {},
    "source": [
     "Each binary sits at the mean of its two elemental lattice parameters — a crude\n",
@@ -139,13 +139,13 @@
   {
    "cell_type": "code",
    "execution_count": 3,
-   "id": "8c197f32",
+   "id": "051c2975",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:19.880427Z",
-     "iopub.status.busy": "2026-08-03T03:41:19.880201Z",
-     "iopub.status.idle": "2026-08-03T03:41:20.046769Z",
-     "shell.execute_reply": "2026-08-03T03:41:20.046343Z"
+     "iopub.execute_input": "2026-08-03T04:20:20.959521Z",
+     "iopub.status.busy": "2026-08-03T04:20:20.959314Z",
+     "iopub.status.idle": "2026-08-03T04:20:21.126276Z",
+     "shell.execute_reply": "2026-08-03T04:20:21.125888Z"
     }
    },
    "outputs": [
@@ -269,7 +269,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "35a773b3",
+   "id": "2ca5bb1c",
    "metadata": {},
    "source": [
     "## The split is the part to care about\n",
@@ -282,13 +282,13 @@
   {
    "cell_type": "code",
    "execution_count": 4,
-   "id": "5ef0eb30",
+   "id": "d1aae864",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:20.047622Z",
-     "iopub.status.busy": "2026-08-03T03:41:20.047527Z",
-     "iopub.status.idle": "2026-08-03T03:41:20.051234Z",
-     "shell.execute_reply": "2026-08-03T03:41:20.050884Z"
+     "iopub.execute_input": "2026-08-03T04:20:21.127385Z",
+     "iopub.status.busy": "2026-08-03T04:20:21.127247Z",
+     "iopub.status.idle": "2026-08-03T04:20:21.131000Z",
+     "shell.execute_reply": "2026-08-03T04:20:21.130655Z"
     }
    },
    "outputs": [
@@ -316,7 +316,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "48f94e79",
+   "id": "71bdb8d3",
    "metadata": {},
    "source": [
     "`mv.model.split` defaults to grouping by **composition**, and the default is the\n",
@@ -338,13 +338,13 @@
   {
    "cell_type": "code",
    "execution_count": 5,
-   "id": "a067f7dc",
+   "id": "2db624e5",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:20.052080Z",
-     "iopub.status.busy": "2026-08-03T03:41:20.051905Z",
-     "iopub.status.idle": "2026-08-03T03:41:20.054711Z",
-     "shell.execute_reply": "2026-08-03T03:41:20.054377Z"
+     "iopub.execute_input": "2026-08-03T04:20:21.131723Z",
+     "iopub.status.busy": "2026-08-03T04:20:21.131640Z",
+     "iopub.status.idle": "2026-08-03T04:20:21.134368Z",
+     "shell.execute_reply": "2026-08-03T04:20:21.134029Z"
     }
    },
    "outputs": [
@@ -366,7 +366,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "148a6aff",
+   "id": "5a4a3478",
    "metadata": {},
    "source": [
     "The element holdout is the hardest honest split and the one a discovery campaign\n",
@@ -385,13 +385,13 @@
   {
    "cell_type": "code",
    "execution_count": 6,
-   "id": "af23a6d7",
+   "id": "9b422b82",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:20.055488Z",
-     "iopub.status.busy": "2026-08-03T03:41:20.055402Z",
-     "iopub.status.idle": "2026-08-03T03:41:20.493827Z",
-     "shell.execute_reply": "2026-08-03T03:41:20.493399Z"
+     "iopub.execute_input": "2026-08-03T04:20:21.135149Z",
+     "iopub.status.busy": "2026-08-03T04:20:21.135067Z",
+     "iopub.status.idle": "2026-08-03T04:20:21.596545Z",
+     "shell.execute_reply": "2026-08-03T04:20:21.596143Z"
     }
    },
    "outputs": [
@@ -418,7 +418,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "4667e159",
+   "id": "8e794df2",
    "metadata": {},
    "source": [
     "The prediction is a **level of theory**, not a special kind of column."
@@ -427,13 +427,13 @@
   {
    "cell_type": "code",
    "execution_count": 7,
-   "id": "766ad72a",
+   "id": "b4183573",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:20.494897Z",
-     "iopub.status.busy": "2026-08-03T03:41:20.494630Z",
-     "iopub.status.idle": "2026-08-03T03:41:20.497109Z",
-     "shell.execute_reply": "2026-08-03T03:41:20.496733Z"
+     "iopub.execute_input": "2026-08-03T04:20:21.597703Z",
+     "iopub.status.busy": "2026-08-03T04:20:21.597439Z",
+     "iopub.status.idle": "2026-08-03T04:20:21.599966Z",
+     "shell.execute_reply": "2026-08-03T04:20:21.599510Z"
     }
    },
    "outputs": [
@@ -465,7 +465,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "583ed437",
+   "id": "f1061460",
    "metadata": {},
    "source": [
     "That matters for the same reason it does everywhere else in matverse: a\n",
@@ -481,13 +481,13 @@
   {
    "cell_type": "code",
    "execution_count": 8,
-   "id": "a9feb32a",
+   "id": "e1e2419d",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:20.497840Z",
-     "iopub.status.busy": "2026-08-03T03:41:20.497757Z",
-     "iopub.status.idle": "2026-08-03T03:41:20.503352Z",
-     "shell.execute_reply": "2026-08-03T03:41:20.503014Z"
+     "iopub.execute_input": "2026-08-03T04:20:21.600760Z",
+     "iopub.status.busy": "2026-08-03T04:20:21.600674Z",
+     "iopub.status.idle": "2026-08-03T04:20:21.606369Z",
+     "shell.execute_reply": "2026-08-03T04:20:21.606008Z"
     }
    },
    "outputs": [
@@ -613,7 +613,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "99a114e7",
+   "id": "b387c0bc",
    "metadata": {},
    "source": [
     "It is honestly labelled **uncalibrated**. It is useful for deciding what to\n",
@@ -623,13 +623,13 @@
   {
    "cell_type": "code",
    "execution_count": 9,
-   "id": "70004636",
+   "id": "85990fa3",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:20.504046Z",
-     "iopub.status.busy": "2026-08-03T03:41:20.503966Z",
-     "iopub.status.idle": "2026-08-03T03:41:20.506072Z",
-     "shell.execute_reply": "2026-08-03T03:41:20.505739Z"
+     "iopub.execute_input": "2026-08-03T04:20:21.607117Z",
+     "iopub.status.busy": "2026-08-03T04:20:21.607036Z",
+     "iopub.status.idle": "2026-08-03T04:20:21.609128Z",
+     "shell.execute_reply": "2026-08-03T04:20:21.608809Z"
     }
    },
    "outputs": [
@@ -653,7 +653,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "36283d7b",
+   "id": "a03b5b8c",
    "metadata": {},
    "source": [
     "Only scikit-learn is wired. Graph networks and fine-tuned interatomic potentials\n",
@@ -664,13 +664,13 @@
   {
    "cell_type": "code",
    "execution_count": 10,
-   "id": "fb2e855c",
+   "id": "bdc5ab85",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:20.506776Z",
-     "iopub.status.busy": "2026-08-03T03:41:20.506695Z",
-     "iopub.status.idle": "2026-08-03T03:41:20.571563Z",
-     "shell.execute_reply": "2026-08-03T03:41:20.571166Z"
+     "iopub.execute_input": "2026-08-03T04:20:21.609825Z",
+     "iopub.status.busy": "2026-08-03T04:20:21.609741Z",
+     "iopub.status.idle": "2026-08-03T04:20:21.674945Z",
+     "shell.execute_reply": "2026-08-03T04:20:21.674553Z"
     }
    },
    "outputs": [
@@ -678,9 +678,9 @@
      "data": {
       "text/plain": [
        "{'n': 6,\n",
-       " 'mae': 0.017856559751145987,\n",
-       " 'rmse': 0.024277046629688416,\n",
-       " 'r2': 0.879675865080266}"
+       " 'mae': 0.017962430736735334,\n",
+       " 'rmse': 0.024563974936680666,\n",
+       " 'r2': 0.8768148563836156}"
       ]
      },
      "execution_count": 10,
@@ -699,7 +699,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "e6d4e426",
+   "id": "35bcddcf",
    "metadata": {},
    "source": [
     "### Uncertainty from a committee instead\n",
@@ -713,13 +713,13 @@
   {
    "cell_type": "code",
    "execution_count": 11,
-   "id": "82db3cab",
+   "id": "4f1679cc",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:20.572413Z",
-     "iopub.status.busy": "2026-08-03T03:41:20.572322Z",
-     "iopub.status.idle": "2026-08-03T03:41:20.578389Z",
-     "shell.execute_reply": "2026-08-03T03:41:20.578006Z"
+     "iopub.execute_input": "2026-08-03T04:20:21.675790Z",
+     "iopub.status.busy": "2026-08-03T04:20:21.675699Z",
+     "iopub.status.idle": "2026-08-03T04:20:21.681752Z",
+     "shell.execute_reply": "2026-08-03T04:20:21.681399Z"
     }
    },
    "outputs": [
@@ -818,7 +818,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "62d90180",
+   "id": "09bf51a8",
    "metadata": {},
    "source": [
     "The two members here differ by a constant, so the spread is the same everywhere\n",
@@ -834,13 +834,13 @@
   {
    "cell_type": "code",
    "execution_count": 12,
-   "id": "5a24c5b4",
+   "id": "a9f71a7b",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:20.579136Z",
-     "iopub.status.busy": "2026-08-03T03:41:20.579051Z",
-     "iopub.status.idle": "2026-08-03T03:41:22.166518Z",
-     "shell.execute_reply": "2026-08-03T03:41:22.166084Z"
+     "iopub.execute_input": "2026-08-03T04:20:21.682486Z",
+     "iopub.status.busy": "2026-08-03T04:20:21.682399Z",
+     "iopub.status.idle": "2026-08-03T04:20:23.272809Z",
+     "shell.execute_reply": "2026-08-03T04:20:23.272375Z"
     }
    },
    "outputs": [
@@ -913,13 +913,13 @@
   {
    "cell_type": "code",
    "execution_count": 13,
-   "id": "6b82813f",
+   "id": "eb86adb2",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:22.167543Z",
-     "iopub.status.busy": "2026-08-03T03:41:22.167451Z",
-     "iopub.status.idle": "2026-08-03T03:41:22.266610Z",
-     "shell.execute_reply": "2026-08-03T03:41:22.266161Z"
+     "iopub.execute_input": "2026-08-03T04:20:23.273686Z",
+     "iopub.status.busy": "2026-08-03T04:20:23.273599Z",
+     "iopub.status.idle": "2026-08-03T04:20:23.369879Z",
+     "shell.execute_reply": "2026-08-03T04:20:23.369491Z"
     }
    },
    "outputs": [
@@ -966,13 +966,13 @@
   {
    "cell_type": "code",
    "execution_count": 14,
-   "id": "de96a723",
+   "id": "9dffa17f",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:22.267499Z",
-     "iopub.status.busy": "2026-08-03T03:41:22.267364Z",
-     "iopub.status.idle": "2026-08-03T03:41:22.269730Z",
-     "shell.execute_reply": "2026-08-03T03:41:22.269376Z"
+     "iopub.execute_input": "2026-08-03T04:20:23.370744Z",
+     "iopub.status.busy": "2026-08-03T04:20:23.370656Z",
+     "iopub.status.idle": "2026-08-03T04:20:23.372841Z",
+     "shell.execute_reply": "2026-08-03T04:20:23.372501Z"
     }
    },
    "outputs": [
@@ -993,7 +993,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "5dc70584",
+   "id": "ec931f8e",
    "metadata": {},
    "source": [
     "`leakage_mae` is the grouped MAE minus the random one. A large **positive**\n",
@@ -1039,13 +1039,13 @@
   {
    "cell_type": "code",
    "execution_count": 15,
-   "id": "1f68fdf0",
+   "id": "0fc7438e",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:22.270542Z",
-     "iopub.status.busy": "2026-08-03T03:41:22.270452Z",
-     "iopub.status.idle": "2026-08-03T03:41:22.274061Z",
-     "shell.execute_reply": "2026-08-03T03:41:22.273718Z"
+     "iopub.execute_input": "2026-08-03T04:20:23.373595Z",
+     "iopub.status.busy": "2026-08-03T04:20:23.373465Z",
+     "iopub.status.idle": "2026-08-03T04:20:23.376975Z",
+     "shell.execute_reply": "2026-08-03T04:20:23.376624Z"
     }
    },
    "outputs": [
@@ -1073,7 +1073,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "27bfccf0",
+   "id": "8bbeffd6",
    "metadata": {},
    "source": [
     "Each round: fit on what is known, ask for a batch, \"compute\" it, fold it back."
@@ -1082,13 +1082,13 @@
   {
    "cell_type": "code",
    "execution_count": 16,
-   "id": "6105a9b5",
+   "id": "9c523189",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:22.274816Z",
-     "iopub.status.busy": "2026-08-03T03:41:22.274734Z",
-     "iopub.status.idle": "2026-08-03T03:41:22.786364Z",
-     "shell.execute_reply": "2026-08-03T03:41:22.785949Z"
+     "iopub.execute_input": "2026-08-03T04:20:23.377702Z",
+     "iopub.status.busy": "2026-08-03T04:20:23.377617Z",
+     "iopub.status.idle": "2026-08-03T04:20:23.892053Z",
+     "shell.execute_reply": "2026-08-03T04:20:23.891616Z"
     }
    },
    "outputs": [
@@ -1219,13 +1219,13 @@
   {
    "cell_type": "code",
    "execution_count": 17,
-   "id": "6baa7189",
+   "id": "b5178c59",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:22.787238Z",
-     "iopub.status.busy": "2026-08-03T03:41:22.787152Z",
-     "iopub.status.idle": "2026-08-03T03:41:22.789565Z",
-     "shell.execute_reply": "2026-08-03T03:41:22.789251Z"
+     "iopub.execute_input": "2026-08-03T04:20:23.892932Z",
+     "iopub.status.busy": "2026-08-03T04:20:23.892843Z",
+     "iopub.status.idle": "2026-08-03T04:20:23.895202Z",
+     "shell.execute_reply": "2026-08-03T04:20:23.894902Z"
     }
    },
    "outputs": [
@@ -1247,20 +1247,20 @@
   {
    "cell_type": "code",
    "execution_count": 18,
-   "id": "8cf05c65",
+   "id": "006cdd52",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:22.790291Z",
-     "iopub.status.busy": "2026-08-03T03:41:22.790200Z",
-     "iopub.status.idle": "2026-08-03T03:41:22.903694Z",
-     "shell.execute_reply": "2026-08-03T03:41:22.903291Z"
+     "iopub.execute_input": "2026-08-03T04:20:23.895936Z",
+     "iopub.status.busy": "2026-08-03T04:20:23.895850Z",
+     "iopub.status.idle": "2026-08-03T04:20:24.008696Z",
+     "shell.execute_reply": "2026-08-03T04:20:24.008346Z"
     }
    },
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "<matplotlib.legend.Legend at 0x7f2e76ea2720>"
+       "<matplotlib.legend.Legend at 0x7fca06e056a0>"
       ]
      },
      "execution_count": 18,
@@ -1299,7 +1299,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "4a5af4d2",
+   "id": "2cbb9c04",
    "metadata": {},
    "source": [
     "The campaign found the true optimum having computed a fraction of the\n",
@@ -1327,13 +1327,13 @@
   {
    "cell_type": "code",
    "execution_count": 19,
-   "id": "2953dc29",
+   "id": "4fdc0e41",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:22.904659Z",
-     "iopub.status.busy": "2026-08-03T03:41:22.904563Z",
-     "iopub.status.idle": "2026-08-03T03:41:22.907224Z",
-     "shell.execute_reply": "2026-08-03T03:41:22.906820Z"
+     "iopub.execute_input": "2026-08-03T04:20:24.009833Z",
+     "iopub.status.busy": "2026-08-03T04:20:24.009729Z",
+     "iopub.status.idle": "2026-08-03T04:20:24.012382Z",
+     "shell.execute_reply": "2026-08-03T04:20:24.012047Z"
     }
    },
    "outputs": [
@@ -1356,13 +1356,13 @@
   {
    "cell_type": "code",
    "execution_count": 20,
-   "id": "9867b3db",
+   "id": "85eb0fec",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:22.908002Z",
-     "iopub.status.busy": "2026-08-03T03:41:22.907910Z",
-     "iopub.status.idle": "2026-08-03T03:41:23.019326Z",
-     "shell.execute_reply": "2026-08-03T03:41:23.018885Z"
+     "iopub.execute_input": "2026-08-03T04:20:24.013229Z",
+     "iopub.status.busy": "2026-08-03T04:20:24.013141Z",
+     "iopub.status.idle": "2026-08-03T04:20:24.126001Z",
+     "shell.execute_reply": "2026-08-03T04:20:24.125611Z"
     }
    },
    "outputs": [
@@ -1405,7 +1405,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "d1cdd71d",
+   "id": "669aef7e",
    "metadata": {},
    "source": [
     "A candidate is worth computing either because its predicted value is good or\n",
@@ -1422,13 +1422,13 @@
   {
    "cell_type": "code",
    "execution_count": 21,
-   "id": "8972c798",
+   "id": "da1985d8",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:23.020364Z",
-     "iopub.status.busy": "2026-08-03T03:41:23.020209Z",
-     "iopub.status.idle": "2026-08-03T03:41:23.024620Z",
-     "shell.execute_reply": "2026-08-03T03:41:23.024258Z"
+     "iopub.execute_input": "2026-08-03T04:20:24.126853Z",
+     "iopub.status.busy": "2026-08-03T04:20:24.126763Z",
+     "iopub.status.idle": "2026-08-03T04:20:24.131039Z",
+     "shell.execute_reply": "2026-08-03T04:20:24.130752Z"
     }
    },
    "outputs": [
@@ -1455,7 +1455,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "ebe6d787",
+   "id": "a0a244cc",
    "metadata": {},
    "source": [
     "Farthest-point selection among a shortlist, so the batch spreads out in\n",
@@ -1479,13 +1479,13 @@
   {
    "cell_type": "code",
    "execution_count": 22,
-   "id": "88334240",
+   "id": "401550d3",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:23.025363Z",
-     "iopub.status.busy": "2026-08-03T03:41:23.025281Z",
-     "iopub.status.idle": "2026-08-03T03:41:23.272624Z",
-     "shell.execute_reply": "2026-08-03T03:41:23.272223Z"
+     "iopub.execute_input": "2026-08-03T04:20:24.131904Z",
+     "iopub.status.busy": "2026-08-03T04:20:24.131820Z",
+     "iopub.status.idle": "2026-08-03T04:20:24.381023Z",
+     "shell.execute_reply": "2026-08-03T04:20:24.380637Z"
     }
    },
    "outputs": [
@@ -1516,7 +1516,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c16f8c6a",
+   "id": "7a3cd824",
    "metadata": {},
    "source": [
     "`mv.pl.parity` draws the error bars when an uncertainty column exists,\n",
@@ -1533,13 +1533,13 @@
   {
    "cell_type": "code",
    "execution_count": 23,
-   "id": "5d5323d4",
+   "id": "ffaf36bb",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:23.273438Z",
-     "iopub.status.busy": "2026-08-03T03:41:23.273351Z",
-     "iopub.status.idle": "2026-08-03T03:41:23.588197Z",
-     "shell.execute_reply": "2026-08-03T03:41:23.587792Z"
+     "iopub.execute_input": "2026-08-03T04:20:24.382174Z",
+     "iopub.status.busy": "2026-08-03T04:20:24.382054Z",
+     "iopub.status.idle": "2026-08-03T04:20:24.714075Z",
+     "shell.execute_reply": "2026-08-03T04:20:24.713542Z"
     }
    },
    "outputs": [
@@ -1573,7 +1573,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "2d765f62",
+   "id": "65a8ff27",
    "metadata": {},
    "source": [
     "A bar chart of 118 categories is unreadable and throws away the structure a\n",
@@ -1584,13 +1584,13 @@
   {
    "cell_type": "code",
    "execution_count": 24,
-   "id": "f9cd477f",
+   "id": "6751beee",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:23.589112Z",
-     "iopub.status.busy": "2026-08-03T03:41:23.588963Z",
-     "iopub.status.idle": "2026-08-03T03:41:23.674608Z",
-     "shell.execute_reply": "2026-08-03T03:41:23.674203Z"
+     "iopub.execute_input": "2026-08-03T04:20:24.715144Z",
+     "iopub.status.busy": "2026-08-03T04:20:24.715043Z",
+     "iopub.status.idle": "2026-08-03T04:20:24.804959Z",
+     "shell.execute_reply": "2026-08-03T04:20:24.804548Z"
     }
    },
    "outputs": [
@@ -1627,7 +1627,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "9c3297a0",
+   "id": "123914ac",
    "metadata": {},
    "source": [
     "### The rest\n",
@@ -1646,13 +1646,13 @@
   {
    "cell_type": "code",
    "execution_count": 25,
-   "id": "d9d68bd8",
+   "id": "9ab8d74a",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:23.675458Z",
-     "iopub.status.busy": "2026-08-03T03:41:23.675364Z",
-     "iopub.status.idle": "2026-08-03T03:41:24.320975Z",
-     "shell.execute_reply": "2026-08-03T03:41:24.320591Z"
+     "iopub.execute_input": "2026-08-03T04:20:24.805860Z",
+     "iopub.status.busy": "2026-08-03T04:20:24.805766Z",
+     "iopub.status.idle": "2026-08-03T04:20:25.459574Z",
+     "shell.execute_reply": "2026-08-03T04:20:25.459089Z"
     }
    },
    "outputs": [
@@ -1678,7 +1678,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "4843abf4",
+   "id": "58bb5ee1",
    "metadata": {},
    "source": [
     "```{note}\n",
diff --git a/matverse_guide/docs/tutorials/molecules.ipynb b/matverse_guide/docs/tutorials/molecules.ipynb
index 41b2e31..b5c8b93 100644
--- a/matverse_guide/docs/tutorials/molecules.ipynb
+++ b/matverse_guide/docs/tutorials/molecules.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "1c7c56ab",
+   "id": "202b140f",
    "metadata": {},
    "source": [
     "# Molecules\n",
@@ -27,13 +27,13 @@
   {
    "cell_type": "code",
    "execution_count": 1,
-   "id": "91b36ec2",
+   "id": "61218014",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:14.466387Z",
-     "iopub.status.busy": "2026-08-03T03:45:14.466305Z",
-     "iopub.status.idle": "2026-08-03T03:45:17.599324Z",
-     "shell.execute_reply": "2026-08-03T03:45:17.598753Z"
+     "iopub.execute_input": "2026-08-03T04:24:13.286978Z",
+     "iopub.status.busy": "2026-08-03T04:24:13.286897Z",
+     "iopub.status.idle": "2026-08-03T04:24:16.238247Z",
+     "shell.execute_reply": "2026-08-03T04:24:16.237759Z"
     }
    },
    "outputs": [
@@ -64,7 +64,7 @@
       " / / / / / / /_/ / /_ | |/ /  __/ /  (__  )  __/\n",
       "/_/ /_/ /_/\\__,_/\\__/ |___/\\___/_/  /____/\\___/\n",
       "\n",
-      "🔖 Version: 0.1.71   🧮 Functions: 211   📚 Tutorials: https://matverse.readthedocs.io/\n",
+      "🔖 Version: 0.1.71   🧮 Functions: 212   📚 Tutorials: https://matverse.readthedocs.io/\n",
       "✅ set_style complete.\n",
       "\n"
      ]
@@ -80,7 +80,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "fb976325",
+   "id": "e44ba1e6",
    "metadata": {},
    "source": [
     "## Loading a dataset\n",
@@ -92,13 +92,13 @@
   {
    "cell_type": "code",
    "execution_count": 2,
-   "id": "2f75c1e0",
+   "id": "c8f08705",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:17.600492Z",
-     "iopub.status.busy": "2026-08-03T03:45:17.600222Z",
-     "iopub.status.idle": "2026-08-03T03:45:17.645325Z",
-     "shell.execute_reply": "2026-08-03T03:45:17.644997Z"
+     "iopub.execute_input": "2026-08-03T04:24:16.239338Z",
+     "iopub.status.busy": "2026-08-03T04:24:16.239081Z",
+     "iopub.status.idle": "2026-08-03T04:24:16.283988Z",
+     "shell.execute_reply": "2026-08-03T04:24:16.283625Z"
     }
    },
    "outputs": [
@@ -142,13 +142,13 @@
   {
    "cell_type": "code",
    "execution_count": 3,
-   "id": "7df60658",
+   "id": "087c9ff5",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:17.646470Z",
-     "iopub.status.busy": "2026-08-03T03:45:17.646276Z",
-     "iopub.status.idle": "2026-08-03T03:45:17.652912Z",
-     "shell.execute_reply": "2026-08-03T03:45:17.652567Z"
+     "iopub.execute_input": "2026-08-03T04:24:16.285095Z",
+     "iopub.status.busy": "2026-08-03T04:24:16.284905Z",
+     "iopub.status.idle": "2026-08-03T04:24:16.291340Z",
+     "shell.execute_reply": "2026-08-03T04:24:16.290996Z"
     }
    },
    "outputs": [
@@ -232,7 +232,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "2ffd8a5a",
+   "id": "76e77f91",
    "metadata": {},
    "source": [
     "The composition matrix, built without being asked, exactly as for a crystal.\n",
@@ -242,13 +242,13 @@
   {
    "cell_type": "code",
    "execution_count": 4,
-   "id": "0bfee888",
+   "id": "b5e14f5a",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:17.653696Z",
-     "iopub.status.busy": "2026-08-03T03:45:17.653610Z",
-     "iopub.status.idle": "2026-08-03T03:45:17.660866Z",
-     "shell.execute_reply": "2026-08-03T03:45:17.660528Z"
+     "iopub.execute_input": "2026-08-03T04:24:16.292094Z",
+     "iopub.status.busy": "2026-08-03T04:24:16.292008Z",
+     "iopub.status.idle": "2026-08-03T04:24:16.299348Z",
+     "shell.execute_reply": "2026-08-03T04:24:16.298982Z"
     }
    },
    "outputs": [
@@ -343,7 +343,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "2d5422cd",
+   "id": "f5f7b7ba",
    "metadata": {},
    "source": [
     "`volume` and `density` are NaN, because they are properties of a *cell* and a\n",
@@ -354,13 +354,13 @@
   {
    "cell_type": "code",
    "execution_count": 5,
-   "id": "3b8a5420",
+   "id": "af74d0bc",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:17.661641Z",
-     "iopub.status.busy": "2026-08-03T03:45:17.661556Z",
-     "iopub.status.idle": "2026-08-03T03:45:17.675135Z",
-     "shell.execute_reply": "2026-08-03T03:45:17.674785Z"
+     "iopub.execute_input": "2026-08-03T04:24:16.300104Z",
+     "iopub.status.busy": "2026-08-03T04:24:16.300019Z",
+     "iopub.status.idle": "2026-08-03T04:24:16.313679Z",
+     "shell.execute_reply": "2026-08-03T04:24:16.313314Z"
     }
    },
    "outputs": [
@@ -434,7 +434,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "256d1dc8",
+   "id": "9f9891de",
    "metadata": {},
    "source": [
     "## Symmetry\n",
@@ -445,13 +445,13 @@
   {
    "cell_type": "code",
    "execution_count": 6,
-   "id": "53693de8",
+   "id": "5b05ff12",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:17.676037Z",
-     "iopub.status.busy": "2026-08-03T03:45:17.675947Z",
-     "iopub.status.idle": "2026-08-03T03:45:17.711156Z",
-     "shell.execute_reply": "2026-08-03T03:45:17.710825Z"
+     "iopub.execute_input": "2026-08-03T04:24:16.314525Z",
+     "iopub.status.busy": "2026-08-03T04:24:16.314366Z",
+     "iopub.status.idle": "2026-08-03T04:24:16.350158Z",
+     "shell.execute_reply": "2026-08-03T04:24:16.349766Z"
     }
    },
    "outputs": [
@@ -542,7 +542,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "a5a2b554",
+   "id": "16bf84b6",
    "metadata": {},
    "source": [
     "C2v for water, **Td** for methane, C3v for ammonia, Cs for ethanol — the\n",
@@ -564,13 +564,13 @@
   {
    "cell_type": "code",
    "execution_count": 7,
-   "id": "527f7ad4",
+   "id": "b292c7cb",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:17.712196Z",
-     "iopub.status.busy": "2026-08-03T03:45:17.712109Z",
-     "iopub.status.idle": "2026-08-03T03:45:17.829008Z",
-     "shell.execute_reply": "2026-08-03T03:45:17.828603Z"
+     "iopub.execute_input": "2026-08-03T04:24:16.350998Z",
+     "iopub.status.busy": "2026-08-03T04:24:16.350911Z",
+     "iopub.status.idle": "2026-08-03T04:24:16.467189Z",
+     "shell.execute_reply": "2026-08-03T04:24:16.466796Z"
     }
    },
    "outputs": [
@@ -609,7 +609,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "0e77b676",
+   "id": "fa21fced",
    "metadata": {},
    "source": [
     "## Bonds\n",
@@ -622,13 +622,13 @@
   {
    "cell_type": "code",
    "execution_count": 8,
-   "id": "ba2c2071",
+   "id": "75b3f7ec",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:17.830041Z",
-     "iopub.status.busy": "2026-08-03T03:45:17.829950Z",
-     "iopub.status.idle": "2026-08-03T03:45:18.453360Z",
-     "shell.execute_reply": "2026-08-03T03:45:18.452903Z"
+     "iopub.execute_input": "2026-08-03T04:24:16.468233Z",
+     "iopub.status.busy": "2026-08-03T04:24:16.468089Z",
+     "iopub.status.idle": "2026-08-03T04:24:17.084117Z",
+     "shell.execute_reply": "2026-08-03T04:24:17.083575Z"
     }
    },
    "outputs": [
@@ -652,7 +652,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "02c4cecc",
+   "id": "d7c74d54",
    "metadata": {},
    "source": [
     "Different *perception*, though. A crystal's neighbours come from Voronoi solid\n",
@@ -663,13 +663,13 @@
   {
    "cell_type": "code",
    "execution_count": 9,
-   "id": "431aaf4d",
+   "id": "7494b47f",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:18.454543Z",
-     "iopub.status.busy": "2026-08-03T03:45:18.454158Z",
-     "iopub.status.idle": "2026-08-03T03:45:18.456667Z",
-     "shell.execute_reply": "2026-08-03T03:45:18.456316Z"
+     "iopub.execute_input": "2026-08-03T04:24:17.085317Z",
+     "iopub.status.busy": "2026-08-03T04:24:17.084960Z",
+     "iopub.status.idle": "2026-08-03T04:24:17.087489Z",
+     "shell.execute_reply": "2026-08-03T04:24:17.087133Z"
     }
    },
    "outputs": [
@@ -692,7 +692,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "2ef2d808",
+   "id": "cc9d7412",
    "metadata": {},
    "source": [
     "## Descriptors that need the graph"
@@ -701,13 +701,13 @@
   {
    "cell_type": "code",
    "execution_count": 10,
-   "id": "3742a5d3",
+   "id": "0c3068a1",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:18.457448Z",
-     "iopub.status.busy": "2026-08-03T03:45:18.457312Z",
-     "iopub.status.idle": "2026-08-03T03:45:18.471286Z",
-     "shell.execute_reply": "2026-08-03T03:45:18.470925Z"
+     "iopub.execute_input": "2026-08-03T04:24:17.088205Z",
+     "iopub.status.busy": "2026-08-03T04:24:17.088121Z",
+     "iopub.status.idle": "2026-08-03T04:24:17.102369Z",
+     "shell.execute_reply": "2026-08-03T04:24:17.101947Z"
     }
    },
    "outputs": [
@@ -803,7 +803,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "a551f1ed",
+   "id": "b0c84149",
    "metadata": {},
    "source": [
     "Ethanol has **two rotatable bonds** — C–C and C–O. The C–H bonds are terminal\n",
@@ -827,13 +827,13 @@
   {
    "cell_type": "code",
    "execution_count": 11,
-   "id": "f7490512",
+   "id": "65f013ac",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:18.472013Z",
-     "iopub.status.busy": "2026-08-03T03:45:18.471929Z",
-     "iopub.status.idle": "2026-08-03T03:45:18.493488Z",
-     "shell.execute_reply": "2026-08-03T03:45:18.493077Z"
+     "iopub.execute_input": "2026-08-03T04:24:17.103184Z",
+     "iopub.status.busy": "2026-08-03T04:24:17.103094Z",
+     "iopub.status.idle": "2026-08-03T04:24:17.124983Z",
+     "shell.execute_reply": "2026-08-03T04:24:17.124574Z"
     }
    },
    "outputs": [
@@ -972,13 +972,13 @@
   {
    "cell_type": "code",
    "execution_count": 12,
-   "id": "a796e09d",
+   "id": "67ac713a",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:18.494283Z",
-     "iopub.status.busy": "2026-08-03T03:45:18.494196Z",
-     "iopub.status.idle": "2026-08-03T03:45:18.497043Z",
-     "shell.execute_reply": "2026-08-03T03:45:18.496724Z"
+     "iopub.execute_input": "2026-08-03T04:24:17.125786Z",
+     "iopub.status.busy": "2026-08-03T04:24:17.125701Z",
+     "iopub.status.idle": "2026-08-03T04:24:17.128632Z",
+     "shell.execute_reply": "2026-08-03T04:24:17.128255Z"
     }
    },
    "outputs": [
@@ -999,7 +999,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "1e32cfe6",
+   "id": "cede3fbf",
    "metadata": {},
    "source": [
     "Every cut splits nine atoms into pieces that still total nine — mass is\n",
@@ -1021,13 +1021,13 @@
   {
    "cell_type": "code",
    "execution_count": 13,
-   "id": "d7ba6e73",
+   "id": "a0ff9c25",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:18.497774Z",
-     "iopub.status.busy": "2026-08-03T03:45:18.497691Z",
-     "iopub.status.idle": "2026-08-03T03:45:18.502449Z",
-     "shell.execute_reply": "2026-08-03T03:45:18.502041Z"
+     "iopub.execute_input": "2026-08-03T04:24:17.129414Z",
+     "iopub.status.busy": "2026-08-03T04:24:17.129322Z",
+     "iopub.status.idle": "2026-08-03T04:24:17.134201Z",
+     "shell.execute_reply": "2026-08-03T04:24:17.133839Z"
     }
    },
    "outputs": [
@@ -1099,7 +1099,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "b35faccd",
+   "id": "90c67347",
    "metadata": {},
    "source": [
     "Ring bonds are not cut, because one cut cannot separate a ring — the molecule\n",
@@ -1120,13 +1120,13 @@
   {
    "cell_type": "code",
    "execution_count": 14,
-   "id": "e39abd74",
+   "id": "aa8cbda7",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:18.503198Z",
-     "iopub.status.busy": "2026-08-03T03:45:18.503113Z",
-     "iopub.status.idle": "2026-08-03T03:45:18.515174Z",
-     "shell.execute_reply": "2026-08-03T03:45:18.514844Z"
+     "iopub.execute_input": "2026-08-03T04:24:17.134936Z",
+     "iopub.status.busy": "2026-08-03T04:24:17.134851Z",
+     "iopub.status.idle": "2026-08-03T04:24:17.147414Z",
+     "shell.execute_reply": "2026-08-03T04:24:17.146986Z"
     }
    },
    "outputs": [
@@ -1210,13 +1210,13 @@
   {
    "cell_type": "code",
    "execution_count": 15,
-   "id": "a402c794",
+   "id": "3f83d517",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:18.515982Z",
-     "iopub.status.busy": "2026-08-03T03:45:18.515900Z",
-     "iopub.status.idle": "2026-08-03T03:45:18.517988Z",
-     "shell.execute_reply": "2026-08-03T03:45:18.517663Z"
+     "iopub.execute_input": "2026-08-03T04:24:17.148220Z",
+     "iopub.status.busy": "2026-08-03T04:24:17.148134Z",
+     "iopub.status.idle": "2026-08-03T04:24:17.150316Z",
+     "shell.execute_reply": "2026-08-03T04:24:17.149981Z"
     }
    },
    "outputs": [
@@ -1243,7 +1243,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "f2ce59fb",
+   "id": "dc0be8ab",
    "metadata": {},
    "source": [
     "The translated copy of water is recognised: matching is on the reduced formula\n",
@@ -1259,13 +1259,13 @@
   {
    "cell_type": "code",
    "execution_count": 16,
-   "id": "6a96aef1",
+   "id": "a194a65d",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:18.518704Z",
-     "iopub.status.busy": "2026-08-03T03:45:18.518624Z",
-     "iopub.status.idle": "2026-08-03T03:45:18.651310Z",
-     "shell.execute_reply": "2026-08-03T03:45:18.650903Z"
+     "iopub.execute_input": "2026-08-03T04:24:17.151029Z",
+     "iopub.status.busy": "2026-08-03T04:24:17.150949Z",
+     "iopub.status.idle": "2026-08-03T04:24:17.285758Z",
+     "shell.execute_reply": "2026-08-03T04:24:17.285345Z"
     }
    },
    "outputs": [
@@ -1302,7 +1302,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "3bfe6e40",
+   "id": "7724e651",
    "metadata": {},
    "source": [
     "Crude, and it needs nothing extra. With `py3Dmol` installed the default backend\n",
@@ -1319,13 +1319,13 @@
   {
    "cell_type": "code",
    "execution_count": 17,
-   "id": "50b99782",
+   "id": "946421a4",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:18.652189Z",
-     "iopub.status.busy": "2026-08-03T03:45:18.652097Z",
-     "iopub.status.idle": "2026-08-03T03:45:18.696313Z",
-     "shell.execute_reply": "2026-08-03T03:45:18.695910Z"
+     "iopub.execute_input": "2026-08-03T04:24:17.286624Z",
+     "iopub.status.busy": "2026-08-03T04:24:17.286528Z",
+     "iopub.status.idle": "2026-08-03T04:24:17.330855Z",
+     "shell.execute_reply": "2026-08-03T04:24:17.330481Z"
     }
    },
    "outputs": [
@@ -1419,7 +1419,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "84df520b",
+   "id": "3578195f",
    "metadata": {},
    "source": [
     "QC, composition descriptors and even a calculator run unmodified. EMT is\n",
@@ -1435,13 +1435,13 @@
   {
    "cell_type": "code",
    "execution_count": 18,
-   "id": "5faa98e4",
+   "id": "ff0ebdb4",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:18.697079Z",
-     "iopub.status.busy": "2026-08-03T03:45:18.696994Z",
-     "iopub.status.idle": "2026-08-03T03:45:18.702938Z",
-     "shell.execute_reply": "2026-08-03T03:45:18.702593Z"
+     "iopub.execute_input": "2026-08-03T04:24:17.331676Z",
+     "iopub.status.busy": "2026-08-03T04:24:17.331592Z",
+     "iopub.status.idle": "2026-08-03T04:24:17.337959Z",
+     "shell.execute_reply": "2026-08-03T04:24:17.337597Z"
     }
    },
    "outputs": [
@@ -1462,7 +1462,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "298d1966",
+   "id": "30b50e1b",
    "metadata": {},
    "source": [
     "```{seealso}\n",
@@ -1474,7 +1474,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "d231c270",
+   "id": "fead71e1",
    "metadata": {},
    "source": [
     "## Are the bonds the right length?\n",
@@ -1489,13 +1489,13 @@
   {
    "cell_type": "code",
    "execution_count": 19,
-   "id": "79c66884",
+   "id": "9b7ade96",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:18.703704Z",
-     "iopub.status.busy": "2026-08-03T03:45:18.703591Z",
-     "iopub.status.idle": "2026-08-03T03:45:18.720829Z",
-     "shell.execute_reply": "2026-08-03T03:45:18.720306Z"
+     "iopub.execute_input": "2026-08-03T04:24:17.338773Z",
+     "iopub.status.busy": "2026-08-03T04:24:17.338684Z",
+     "iopub.status.idle": "2026-08-03T04:24:17.355449Z",
+     "shell.execute_reply": "2026-08-03T04:24:17.355053Z"
     }
    },
    "outputs": [
@@ -1595,7 +1595,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "d54d5f62",
+   "id": "f83eef73",
    "metadata": {},
    "source": [
     "Water comes out at **zero** deviation, because it was built at exactly the\n",
@@ -1617,7 +1617,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "2670aa83",
+   "id": "61635417",
    "metadata": {},
    "source": [
     "## Two questions that both mean \"the same molecule\"\n",
@@ -1633,13 +1633,13 @@
   {
    "cell_type": "code",
    "execution_count": 20,
-   "id": "9a9af95e",
+   "id": "f8102eaa",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:18.721796Z",
-     "iopub.status.busy": "2026-08-03T03:45:18.721698Z",
-     "iopub.status.idle": "2026-08-03T03:45:18.732665Z",
-     "shell.execute_reply": "2026-08-03T03:45:18.732257Z"
+     "iopub.execute_input": "2026-08-03T04:24:17.356277Z",
+     "iopub.status.busy": "2026-08-03T04:24:17.356185Z",
+     "iopub.status.idle": "2026-08-03T04:24:17.366618Z",
+     "shell.execute_reply": "2026-08-03T04:24:17.366259Z"
     }
    },
    "outputs": [
@@ -1669,7 +1669,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c78dc730",
+   "id": "afe6190d",
    "metadata": {},
    "source": [
     "**Geometry says two molecules. Topology says one.**\n",
@@ -1686,7 +1686,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c2d9b5ea",
+   "id": "2c55cec4",
    "metadata": {},
    "source": [
     "## Which bond breaks first\n",
@@ -1700,13 +1700,13 @@
   {
    "cell_type": "code",
    "execution_count": 21,
-   "id": "69190cc9",
+   "id": "477e3af8",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:18.733434Z",
-     "iopub.status.busy": "2026-08-03T03:45:18.733349Z",
-     "iopub.status.idle": "2026-08-03T03:45:18.756124Z",
-     "shell.execute_reply": "2026-08-03T03:45:18.755735Z"
+     "iopub.execute_input": "2026-08-03T04:24:17.367441Z",
+     "iopub.status.busy": "2026-08-03T04:24:17.367350Z",
+     "iopub.status.idle": "2026-08-03T04:24:17.390618Z",
+     "shell.execute_reply": "2026-08-03T04:24:17.390222Z"
     }
    },
    "outputs": [
@@ -1829,7 +1829,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "5b00f616",
+   "id": "e4d498cd",
    "metadata": {},
    "source": [
     "Eight bonds, one row each, every one named. With the placeholder energies above\n",
@@ -1854,7 +1854,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "d155f60e",
+   "id": "e620ac8b",
    "metadata": {},
    "source": [
     "## What is actually on the molecule\n",
@@ -1871,13 +1871,13 @@
   {
    "cell_type": "code",
    "execution_count": 22,
-   "id": "0775b602",
+   "id": "b32e0247",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:18.756929Z",
-     "iopub.status.busy": "2026-08-03T03:45:18.756833Z",
-     "iopub.status.idle": "2026-08-03T03:45:18.767403Z",
-     "shell.execute_reply": "2026-08-03T03:45:18.766923Z"
+     "iopub.execute_input": "2026-08-03T04:24:17.391608Z",
+     "iopub.status.busy": "2026-08-03T04:24:17.391457Z",
+     "iopub.status.idle": "2026-08-03T04:24:17.401834Z",
+     "shell.execute_reply": "2026-08-03T04:24:17.401478Z"
     }
    },
    "outputs": [
@@ -1916,7 +1916,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "491804ba",
+   "id": "272e214a",
    "metadata": {},
    "source": [
     "Ethanol comes back as `[CH3];[OH]` — a methyl and a hydroxyl, which is what it\n",
@@ -1939,7 +1939,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "57256e95",
+   "id": "62f1961f",
    "metadata": {},
    "source": [
     "## Free energies, and the mode you trust least\n",
@@ -1957,13 +1957,13 @@
   {
    "cell_type": "code",
    "execution_count": 23,
-   "id": "44112148",
+   "id": "ed3c5c1b",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:45:18.768191Z",
-     "iopub.status.busy": "2026-08-03T03:45:18.768105Z",
-     "iopub.status.idle": "2026-08-03T03:45:18.778868Z",
-     "shell.execute_reply": "2026-08-03T03:45:18.778478Z"
+     "iopub.execute_input": "2026-08-03T04:24:17.402711Z",
+     "iopub.status.busy": "2026-08-03T04:24:17.402626Z",
+     "iopub.status.idle": "2026-08-03T04:24:17.413226Z",
+     "shell.execute_reply": "2026-08-03T04:24:17.412786Z"
     }
    },
    "outputs": [
@@ -2042,7 +2042,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "686b38ca",
+   "id": "e629b950",
    "metadata": {},
    "source": [
     "Same molecule, same energy, one mode moved. The stiff case agrees to four\n",
diff --git a/matverse_guide/docs/tutorials/screening.ipynb b/matverse_guide/docs/tutorials/screening.ipynb
index fc70e7d..0f95626 100644
--- a/matverse_guide/docs/tutorials/screening.ipynb
+++ b/matverse_guide/docs/tutorials/screening.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "9212687d",
+   "id": "fb79cc70",
    "metadata": {},
    "source": [
     "# Screening, end to end\n",
@@ -26,13 +26,13 @@
   {
    "cell_type": "code",
    "execution_count": 1,
-   "id": "1aaef6f2",
+   "id": "c068cbe5",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:50.900930Z",
-     "iopub.status.busy": "2026-08-03T03:40:50.900848Z",
-     "iopub.status.idle": "2026-08-03T03:40:54.335645Z",
-     "shell.execute_reply": "2026-08-03T03:40:54.335159Z"
+     "iopub.execute_input": "2026-08-03T04:19:50.750675Z",
+     "iopub.status.busy": "2026-08-03T04:19:50.750591Z",
+     "iopub.status.idle": "2026-08-03T04:19:54.037992Z",
+     "shell.execute_reply": "2026-08-03T04:19:54.037516Z"
     }
    },
    "outputs": [
@@ -63,7 +63,7 @@
       " / / / / / / /_/ / /_ | |/ /  __/ /  (__  )  __/\n",
       "/_/ /_/ /_/\\__,_/\\__/ |___/\\___/_/  /____/\\___/\n",
       "\n",
-      "🔖 Version: 0.1.71   🧮 Functions: 211   📚 Tutorials: https://matverse.readthedocs.io/\n",
+      "🔖 Version: 0.1.71   🧮 Functions: 212   📚 Tutorials: https://matverse.readthedocs.io/\n",
       "✅ set_style complete.\n",
       "\n"
      ]
@@ -78,7 +78,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "85a842bd",
+   "id": "367f56fe",
    "metadata": {},
    "source": [
     "## Build a dataset\n",
@@ -90,13 +90,13 @@
   {
    "cell_type": "code",
    "execution_count": 2,
-   "id": "faa30662",
+   "id": "ace9b9e9",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:54.336834Z",
-     "iopub.status.busy": "2026-08-03T03:40:54.336573Z",
-     "iopub.status.idle": "2026-08-03T03:40:54.384090Z",
-     "shell.execute_reply": "2026-08-03T03:40:54.383678Z"
+     "iopub.execute_input": "2026-08-03T04:19:54.039072Z",
+     "iopub.status.busy": "2026-08-03T04:19:54.038817Z",
+     "iopub.status.idle": "2026-08-03T04:19:54.086162Z",
+     "shell.execute_reply": "2026-08-03T04:19:54.085786Z"
     }
    },
    "outputs": [
@@ -164,7 +164,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "aaafb9a3",
+   "id": "4e5f4a45",
    "metadata": {},
    "source": [
     "The candidates are L1₂ orderings of the same three elements, plus a B2 AlNi.\n",
@@ -175,13 +175,13 @@
   {
    "cell_type": "code",
    "execution_count": 3,
-   "id": "1738edf6",
+   "id": "184590c3",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:54.384918Z",
-     "iopub.status.busy": "2026-08-03T03:40:54.384822Z",
-     "iopub.status.idle": "2026-08-03T03:40:54.387724Z",
-     "shell.execute_reply": "2026-08-03T03:40:54.387393Z"
+     "iopub.execute_input": "2026-08-03T04:19:54.087026Z",
+     "iopub.status.busy": "2026-08-03T04:19:54.086927Z",
+     "iopub.status.idle": "2026-08-03T04:19:54.089800Z",
+     "shell.execute_reply": "2026-08-03T04:19:54.089486Z"
     }
    },
    "outputs": [],
@@ -212,7 +212,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "dbef20c7",
+   "id": "0ce2186f",
    "metadata": {},
    "source": [
     "Put the published elementals and the candidates into one object. Building it in\n",
@@ -223,13 +223,13 @@
   {
    "cell_type": "code",
    "execution_count": 4,
-   "id": "d41c45be",
+   "id": "38092ac3",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:54.388431Z",
-     "iopub.status.busy": "2026-08-03T03:40:54.388346Z",
-     "iopub.status.idle": "2026-08-03T03:40:54.395231Z",
-     "shell.execute_reply": "2026-08-03T03:40:54.394866Z"
+     "iopub.execute_input": "2026-08-03T04:19:54.090505Z",
+     "iopub.status.busy": "2026-08-03T04:19:54.090421Z",
+     "iopub.status.idle": "2026-08-03T04:19:54.097118Z",
+     "shell.execute_reply": "2026-08-03T04:19:54.096806Z"
     }
    },
    "outputs": [
@@ -255,7 +255,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "0706d523",
+   "id": "682ffced",
    "metadata": {},
    "source": [
     "Seven materials, three elements. `X` is already the composition matrix and `var`\n",
@@ -276,13 +276,13 @@
   {
    "cell_type": "code",
    "execution_count": 5,
-   "id": "b33b6a38",
+   "id": "3915face",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:54.396014Z",
-     "iopub.status.busy": "2026-08-03T03:40:54.395927Z",
-     "iopub.status.idle": "2026-08-03T03:40:54.525759Z",
-     "shell.execute_reply": "2026-08-03T03:40:54.525361Z"
+     "iopub.execute_input": "2026-08-03T04:19:54.098026Z",
+     "iopub.status.busy": "2026-08-03T04:19:54.097940Z",
+     "iopub.status.idle": "2026-08-03T04:19:54.228189Z",
+     "shell.execute_reply": "2026-08-03T04:19:54.227797Z"
     }
    },
    "outputs": [
@@ -384,7 +384,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "a8d14caf",
+   "id": "daa2d251",
    "metadata": {},
    "source": [
     "`standardize` deposits two new structure variants rather than replacing the\n",
@@ -394,13 +394,13 @@
   {
    "cell_type": "code",
    "execution_count": 6,
-   "id": "7fe9419a",
+   "id": "6ceb2965",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:54.526653Z",
-     "iopub.status.busy": "2026-08-03T03:40:54.526562Z",
-     "iopub.status.idle": "2026-08-03T03:40:54.528776Z",
-     "shell.execute_reply": "2026-08-03T03:40:54.528422Z"
+     "iopub.execute_input": "2026-08-03T04:19:54.229033Z",
+     "iopub.status.busy": "2026-08-03T04:19:54.228932Z",
+     "iopub.status.idle": "2026-08-03T04:19:54.231073Z",
+     "shell.execute_reply": "2026-08-03T04:19:54.230770Z"
     }
    },
    "outputs": [
@@ -421,7 +421,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "56b4ce27",
+   "id": "d27e4abe",
    "metadata": {},
    "source": [
     "## Throw out what is broken\n",
@@ -435,13 +435,13 @@
   {
    "cell_type": "code",
    "execution_count": 7,
-   "id": "36305bd8",
+   "id": "c04849da",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:54.529523Z",
-     "iopub.status.busy": "2026-08-03T03:40:54.529421Z",
-     "iopub.status.idle": "2026-08-03T03:40:54.782676Z",
-     "shell.execute_reply": "2026-08-03T03:40:54.782232Z"
+     "iopub.execute_input": "2026-08-03T04:19:54.231771Z",
+     "iopub.status.busy": "2026-08-03T04:19:54.231690Z",
+     "iopub.status.idle": "2026-08-03T04:19:54.486291Z",
+     "shell.execute_reply": "2026-08-03T04:19:54.485929Z"
     }
    },
    "outputs": [
@@ -558,13 +558,13 @@
   {
    "cell_type": "code",
    "execution_count": 8,
-   "id": "8367565e",
+   "id": "fb0336ee",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:54.783567Z",
-     "iopub.status.busy": "2026-08-03T03:40:54.783467Z",
-     "iopub.status.idle": "2026-08-03T03:40:54.790232Z",
-     "shell.execute_reply": "2026-08-03T03:40:54.789843Z"
+     "iopub.execute_input": "2026-08-03T04:19:54.487222Z",
+     "iopub.status.busy": "2026-08-03T04:19:54.487122Z",
+     "iopub.status.idle": "2026-08-03T04:19:54.493381Z",
+     "shell.execute_reply": "2026-08-03T04:19:54.493075Z"
     }
    },
    "outputs": [
@@ -586,7 +586,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "6ba22bf6",
+   "id": "606c314a",
    "metadata": {},
    "source": [
     "This is one of the few calls that returns instead of depositing, because AnnData\n",
@@ -598,13 +598,13 @@
   {
    "cell_type": "code",
    "execution_count": 9,
-   "id": "220cc9ec",
+   "id": "7a141976",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:54.791033Z",
-     "iopub.status.busy": "2026-08-03T03:40:54.790940Z",
-     "iopub.status.idle": "2026-08-03T03:40:54.829893Z",
-     "shell.execute_reply": "2026-08-03T03:40:54.829445Z"
+     "iopub.execute_input": "2026-08-03T04:19:54.494097Z",
+     "iopub.status.busy": "2026-08-03T04:19:54.494014Z",
+     "iopub.status.idle": "2026-08-03T04:19:54.533357Z",
+     "shell.execute_reply": "2026-08-03T04:19:54.532985Z"
     }
    },
    "outputs": [
@@ -631,7 +631,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "255cf2a6",
+   "id": "98886b2e",
    "metadata": {},
    "source": [
     "`dedup` blocks on `(reduced formula, space group)` before running pymatgen's\n",
@@ -645,13 +645,13 @@
   {
    "cell_type": "code",
    "execution_count": 10,
-   "id": "01c374c4",
+   "id": "7c94bc7f",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:54.830822Z",
-     "iopub.status.busy": "2026-08-03T03:40:54.830724Z",
-     "iopub.status.idle": "2026-08-03T03:40:55.057103Z",
-     "shell.execute_reply": "2026-08-03T03:40:55.056652Z"
+     "iopub.execute_input": "2026-08-03T04:19:54.534134Z",
+     "iopub.status.busy": "2026-08-03T04:19:54.534048Z",
+     "iopub.status.idle": "2026-08-03T04:19:54.760585Z",
+     "shell.execute_reply": "2026-08-03T04:19:54.760230Z"
     }
    },
    "outputs": [
@@ -761,7 +761,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "09004f89",
+   "id": "1a5ff474",
    "metadata": {},
    "source": [
     "The relaxed geometry becomes its own variant, `relaxed_emt`, rather than\n",
@@ -774,13 +774,13 @@
   {
    "cell_type": "code",
    "execution_count": 11,
-   "id": "db8a628d",
+   "id": "2b86ad9f",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:55.057977Z",
-     "iopub.status.busy": "2026-08-03T03:40:55.057886Z",
-     "iopub.status.idle": "2026-08-03T03:40:55.060175Z",
-     "shell.execute_reply": "2026-08-03T03:40:55.059818Z"
+     "iopub.execute_input": "2026-08-03T04:19:54.761547Z",
+     "iopub.status.busy": "2026-08-03T04:19:54.761459Z",
+     "iopub.status.idle": "2026-08-03T04:19:54.763661Z",
+     "shell.execute_reply": "2026-08-03T04:19:54.763396Z"
     }
    },
    "outputs": [
@@ -812,7 +812,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "6e99e252",
+   "id": "458ff0d3",
    "metadata": {},
    "source": [
     "`surrogate: True` and `license: 'LGPL-2.1'` are not decoration. The first is\n",
@@ -826,13 +826,13 @@
   {
    "cell_type": "code",
    "execution_count": 12,
-   "id": "43fcd10e",
+   "id": "f95c1fa8",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:55.060983Z",
-     "iopub.status.busy": "2026-08-03T03:40:55.060898Z",
-     "iopub.status.idle": "2026-08-03T03:40:55.686436Z",
-     "shell.execute_reply": "2026-08-03T03:40:55.685987Z"
+     "iopub.execute_input": "2026-08-03T04:19:54.764387Z",
+     "iopub.status.busy": "2026-08-03T04:19:54.764307Z",
+     "iopub.status.idle": "2026-08-03T04:19:55.407166Z",
+     "shell.execute_reply": "2026-08-03T04:19:55.406768Z"
     }
    },
    "outputs": [
@@ -942,7 +942,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "cd8300ab",
+   "id": "a34c2cf7",
    "metadata": {},
    "source": [
     "```{warning}\n",
@@ -971,13 +971,13 @@
   {
    "cell_type": "code",
    "execution_count": 13,
-   "id": "7aadb074",
+   "id": "fb58c8e0",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:55.687335Z",
-     "iopub.status.busy": "2026-08-03T03:40:55.687232Z",
-     "iopub.status.idle": "2026-08-03T03:40:55.836512Z",
-     "shell.execute_reply": "2026-08-03T03:40:55.836081Z"
+     "iopub.execute_input": "2026-08-03T04:19:55.408111Z",
+     "iopub.status.busy": "2026-08-03T04:19:55.408007Z",
+     "iopub.status.idle": "2026-08-03T04:19:55.561247Z",
+     "shell.execute_reply": "2026-08-03T04:19:55.560880Z"
     }
    },
    "outputs": [
@@ -1003,7 +1003,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "1b92a536",
+   "id": "ae3fffdd",
    "metadata": {},
    "source": [
     "The hull plot labels itself when the hull is closed, because a convex hull drawn\n",
@@ -1018,13 +1018,13 @@
   {
    "cell_type": "code",
    "execution_count": 14,
-   "id": "63c2d062",
+   "id": "40044c8d",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:55.837356Z",
-     "iopub.status.busy": "2026-08-03T03:40:55.837265Z",
-     "iopub.status.idle": "2026-08-03T03:40:55.839459Z",
-     "shell.execute_reply": "2026-08-03T03:40:55.839133Z"
+     "iopub.execute_input": "2026-08-03T04:19:55.562317Z",
+     "iopub.status.busy": "2026-08-03T04:19:55.562204Z",
+     "iopub.status.idle": "2026-08-03T04:19:55.564458Z",
+     "shell.execute_reply": "2026-08-03T04:19:55.564128Z"
     }
    },
    "outputs": [
@@ -1045,7 +1045,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c7fee789",
+   "id": "ea15da74",
    "metadata": {},
    "source": [
     "The object records which kind of number you have, so a later reader does not\n",
@@ -1077,13 +1077,13 @@
   {
    "cell_type": "code",
    "execution_count": 15,
-   "id": "0210aac2",
+   "id": "9c5980f9",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:55.840193Z",
-     "iopub.status.busy": "2026-08-03T03:40:55.840060Z",
-     "iopub.status.idle": "2026-08-03T03:40:56.005478Z",
-     "shell.execute_reply": "2026-08-03T03:40:56.005040Z"
+     "iopub.execute_input": "2026-08-03T04:19:55.565230Z",
+     "iopub.status.busy": "2026-08-03T04:19:55.565141Z",
+     "iopub.status.idle": "2026-08-03T04:19:55.732500Z",
+     "shell.execute_reply": "2026-08-03T04:19:55.732162Z"
     }
    },
    "outputs": [
@@ -1182,7 +1182,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "6e0474eb",
+   "id": "90cbd4db",
    "metadata": {},
    "source": [
     "Three rows, three different answers, none of them small.\n",
@@ -1211,13 +1211,13 @@
   {
    "cell_type": "code",
    "execution_count": 16,
-   "id": "aab5bb77",
+   "id": "68da2da1",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:56.006310Z",
-     "iopub.status.busy": "2026-08-03T03:40:56.006213Z",
-     "iopub.status.idle": "2026-08-03T03:40:56.008384Z",
-     "shell.execute_reply": "2026-08-03T03:40:56.008056Z"
+     "iopub.execute_input": "2026-08-03T04:19:55.733366Z",
+     "iopub.status.busy": "2026-08-03T04:19:55.733276Z",
+     "iopub.status.idle": "2026-08-03T04:19:55.735416Z",
+     "shell.execute_reply": "2026-08-03T04:19:55.735129Z"
     }
    },
    "outputs": [
@@ -1245,7 +1245,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "567730ae",
+   "id": "865431cf",
    "metadata": {},
    "source": [
     "### What it would cost, and whether you could get it\n",
@@ -1257,13 +1257,13 @@
   {
    "cell_type": "code",
    "execution_count": 17,
-   "id": "e96bb122",
+   "id": "b755ab57",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:56.009054Z",
-     "iopub.status.busy": "2026-08-03T03:40:56.008974Z",
-     "iopub.status.idle": "2026-08-03T03:40:56.497884Z",
-     "shell.execute_reply": "2026-08-03T03:40:56.497466Z"
+     "iopub.execute_input": "2026-08-03T04:19:55.736083Z",
+     "iopub.status.busy": "2026-08-03T04:19:55.736003Z",
+     "iopub.status.idle": "2026-08-03T04:19:56.242459Z",
+     "shell.execute_reply": "2026-08-03T04:19:56.242013Z"
     }
    },
    "outputs": [
@@ -1346,7 +1346,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "006048d5",
+   "id": "a7efa518",
    "metadata": {},
    "source": [
     "`cost_per_kg` is raw-material cost from elemental prices — not synthesis, not\n",
@@ -1366,13 +1366,13 @@
   {
    "cell_type": "code",
    "execution_count": 18,
-   "id": "3e6e8f31",
+   "id": "1430c21e",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:56.498773Z",
-     "iopub.status.busy": "2026-08-03T03:40:56.498681Z",
-     "iopub.status.idle": "2026-08-03T03:40:56.525437Z",
-     "shell.execute_reply": "2026-08-03T03:40:56.525032Z"
+     "iopub.execute_input": "2026-08-03T04:19:56.243563Z",
+     "iopub.status.busy": "2026-08-03T04:19:56.243474Z",
+     "iopub.status.idle": "2026-08-03T04:19:56.270197Z",
+     "shell.execute_reply": "2026-08-03T04:19:56.269840Z"
     }
    },
    "outputs": [
@@ -1394,7 +1394,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "638d328c",
+   "id": "924f3d8c",
    "metadata": {},
    "source": [
     "And since the diffraction pattern is on the same grid convention, a neutron\n",
@@ -1405,7 +1405,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "af57573d",
+   "id": "ccf96b71",
    "metadata": {},
    "source": [
     "### Stable, and stable *when*\n",
@@ -1418,13 +1418,13 @@
   {
    "cell_type": "code",
    "execution_count": 19,
-   "id": "b8cd6793",
+   "id": "7713bd6f",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:56.526237Z",
-     "iopub.status.busy": "2026-08-03T03:40:56.526148Z",
-     "iopub.status.idle": "2026-08-03T03:40:56.607697Z",
-     "shell.execute_reply": "2026-08-03T03:40:56.607258Z"
+     "iopub.execute_input": "2026-08-03T04:19:56.271050Z",
+     "iopub.status.busy": "2026-08-03T04:19:56.270962Z",
+     "iopub.status.idle": "2026-08-03T04:19:56.353927Z",
+     "shell.execute_reply": "2026-08-03T04:19:56.353549Z"
     }
    },
    "outputs": [
@@ -1518,7 +1518,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "9ced1a45",
+   "id": "7866e608",
    "metadata": {},
    "source": [
     "`chempot_window` is the extent of the region in chemical potential space where\n",
@@ -1550,13 +1550,13 @@
   {
    "cell_type": "code",
    "execution_count": 20,
-   "id": "57ddac1a",
+   "id": "bcf3a2ff",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:56.608606Z",
-     "iopub.status.busy": "2026-08-03T03:40:56.608457Z",
-     "iopub.status.idle": "2026-08-03T03:40:56.611031Z",
-     "shell.execute_reply": "2026-08-03T03:40:56.610667Z"
+     "iopub.execute_input": "2026-08-03T04:19:56.354743Z",
+     "iopub.status.busy": "2026-08-03T04:19:56.354657Z",
+     "iopub.status.idle": "2026-08-03T04:19:56.357070Z",
+     "shell.execute_reply": "2026-08-03T04:19:56.356761Z"
     }
    },
    "outputs": [
@@ -1578,7 +1578,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "90ee4620",
+   "id": "a816556c",
    "metadata": {},
    "source": [
     "It refuses without a key, and the message says why rather than returning zeros.\n",
@@ -1591,7 +1591,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "5d7cab3b",
+   "id": "dd8787e3",
    "metadata": {},
    "source": [
     "Ask for something light and not too far above the hull — two criteria that pull\n",
@@ -1601,13 +1601,13 @@
   {
    "cell_type": "code",
    "execution_count": 21,
-   "id": "8f27ce24",
+   "id": "0b853932",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:56.611840Z",
-     "iopub.status.busy": "2026-08-03T03:40:56.611692Z",
-     "iopub.status.idle": "2026-08-03T03:40:56.614489Z",
-     "shell.execute_reply": "2026-08-03T03:40:56.614154Z"
+     "iopub.execute_input": "2026-08-03T04:19:56.357763Z",
+     "iopub.status.busy": "2026-08-03T04:19:56.357679Z",
+     "iopub.status.idle": "2026-08-03T04:19:56.360263Z",
+     "shell.execute_reply": "2026-08-03T04:19:56.359985Z"
     }
    },
    "outputs": [
@@ -1633,13 +1633,13 @@
   {
    "cell_type": "code",
    "execution_count": 22,
-   "id": "35128225",
+   "id": "8ae41d82",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:56.615211Z",
-     "iopub.status.busy": "2026-08-03T03:40:56.615124Z",
-     "iopub.status.idle": "2026-08-03T03:40:56.619992Z",
-     "shell.execute_reply": "2026-08-03T03:40:56.619634Z"
+     "iopub.execute_input": "2026-08-03T04:19:56.360974Z",
+     "iopub.status.busy": "2026-08-03T04:19:56.360892Z",
+     "iopub.status.idle": "2026-08-03T04:19:56.365829Z",
+     "shell.execute_reply": "2026-08-03T04:19:56.365523Z"
     }
    },
    "outputs": [
@@ -1747,13 +1747,13 @@
   {
    "cell_type": "code",
    "execution_count": 23,
-   "id": "f7140782",
+   "id": "b506b721",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:56.620772Z",
-     "iopub.status.busy": "2026-08-03T03:40:56.620632Z",
-     "iopub.status.idle": "2026-08-03T03:40:56.755183Z",
-     "shell.execute_reply": "2026-08-03T03:40:56.754722Z"
+     "iopub.execute_input": "2026-08-03T04:19:56.366538Z",
+     "iopub.status.busy": "2026-08-03T04:19:56.366458Z",
+     "iopub.status.idle": "2026-08-03T04:19:56.499100Z",
+     "shell.execute_reply": "2026-08-03T04:19:56.498765Z"
     }
    },
    "outputs": [
@@ -1793,7 +1793,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "4a383bf3",
+   "id": "fab32dee",
    "metadata": {},
    "source": [
     "Cu and Ni sit at zero and are still grey — they failed on density, not on\n",
@@ -1804,7 +1804,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "693b5698",
+   "id": "e36ffd87",
    "metadata": {},
    "source": [
     "The screen deposits a boolean column and the criteria that produced it. It does\n",
@@ -1821,13 +1821,13 @@
   {
    "cell_type": "code",
    "execution_count": 24,
-   "id": "60dc2e84",
+   "id": "ac5cc9f0",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:56.756079Z",
-     "iopub.status.busy": "2026-08-03T03:40:56.755985Z",
-     "iopub.status.idle": "2026-08-03T03:40:56.762453Z",
-     "shell.execute_reply": "2026-08-03T03:40:56.762061Z"
+     "iopub.execute_input": "2026-08-03T04:19:56.500161Z",
+     "iopub.status.busy": "2026-08-03T04:19:56.500072Z",
+     "iopub.status.idle": "2026-08-03T04:19:56.506254Z",
+     "shell.execute_reply": "2026-08-03T04:19:56.505948Z"
     }
    },
    "outputs": [
@@ -1944,7 +1944,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "4f2b16a7",
+   "id": "3fb5dcd1",
    "metadata": {},
    "source": [
     "`pareto_rank` keeps the second-best trade-offs reachable instead of discarding\n",
@@ -1956,13 +1956,13 @@
   {
    "cell_type": "code",
    "execution_count": 25,
-   "id": "c9a3e2f4",
+   "id": "710d0d1f",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:56.763227Z",
-     "iopub.status.busy": "2026-08-03T03:40:56.763139Z",
-     "iopub.status.idle": "2026-08-03T03:40:56.768388Z",
-     "shell.execute_reply": "2026-08-03T03:40:56.768019Z"
+     "iopub.execute_input": "2026-08-03T04:19:56.506964Z",
+     "iopub.status.busy": "2026-08-03T04:19:56.506880Z",
+     "iopub.status.idle": "2026-08-03T04:19:56.511884Z",
+     "shell.execute_reply": "2026-08-03T04:19:56.511574Z"
     }
    },
    "outputs": [
@@ -2062,7 +2062,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "a715df43",
+   "id": "d0ffb336",
    "metadata": {},
    "source": [
     "## Is the reaction downhill?\n",
@@ -2075,13 +2075,13 @@
   {
    "cell_type": "code",
    "execution_count": 26,
-   "id": "6108f886",
+   "id": "1ceade3d",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:56.769120Z",
-     "iopub.status.busy": "2026-08-03T03:40:56.769033Z",
-     "iopub.status.idle": "2026-08-03T03:40:56.772495Z",
-     "shell.execute_reply": "2026-08-03T03:40:56.772109Z"
+     "iopub.execute_input": "2026-08-03T04:19:56.512600Z",
+     "iopub.status.busy": "2026-08-03T04:19:56.512518Z",
+     "iopub.status.idle": "2026-08-03T04:19:56.515740Z",
+     "shell.execute_reply": "2026-08-03T04:19:56.515445Z"
     }
    },
    "outputs": [
@@ -2108,7 +2108,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "54abd506",
+   "id": "970e97b5",
    "metadata": {},
    "source": [
     "`favourable: False` and a positive energy — EMT again saying no intermetallic is\n",
@@ -2120,13 +2120,13 @@
   {
    "cell_type": "code",
    "execution_count": 27,
-   "id": "5ece7fec",
+   "id": "f4ba5953",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:56.773213Z",
-     "iopub.status.busy": "2026-08-03T03:40:56.773127Z",
-     "iopub.status.idle": "2026-08-03T03:40:56.891271Z",
-     "shell.execute_reply": "2026-08-03T03:40:56.890837Z"
+     "iopub.execute_input": "2026-08-03T04:19:56.516427Z",
+     "iopub.status.busy": "2026-08-03T04:19:56.516351Z",
+     "iopub.status.idle": "2026-08-03T04:19:56.633799Z",
+     "shell.execute_reply": "2026-08-03T04:19:56.633418Z"
     }
    },
    "outputs": [
@@ -2163,7 +2163,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c6ef62c6",
+   "id": "8790b3e6",
    "metadata": {},
    "source": [
     "## What the object remembers"
@@ -2172,13 +2172,13 @@
   {
    "cell_type": "code",
    "execution_count": 28,
-   "id": "2ec04775",
+   "id": "ae57ea43",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:56.892145Z",
-     "iopub.status.busy": "2026-08-03T03:40:56.892051Z",
-     "iopub.status.idle": "2026-08-03T03:40:56.894109Z",
-     "shell.execute_reply": "2026-08-03T03:40:56.893781Z"
+     "iopub.execute_input": "2026-08-03T04:19:56.634636Z",
+     "iopub.status.busy": "2026-08-03T04:19:56.634549Z",
+     "iopub.status.idle": "2026-08-03T04:19:56.636511Z",
+     "shell.execute_reply": "2026-08-03T04:19:56.636228Z"
     }
    },
    "outputs": [
@@ -2209,13 +2209,13 @@
   {
    "cell_type": "code",
    "execution_count": 29,
-   "id": "f9ef80ce",
+   "id": "44a91e2c",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:40:56.894802Z",
-     "iopub.status.busy": "2026-08-03T03:40:56.894719Z",
-     "iopub.status.idle": "2026-08-03T03:40:57.072824Z",
-     "shell.execute_reply": "2026-08-03T03:40:57.072369Z"
+     "iopub.execute_input": "2026-08-03T04:19:56.637167Z",
+     "iopub.status.busy": "2026-08-03T04:19:56.637086Z",
+     "iopub.status.idle": "2026-08-03T04:19:56.813960Z",
+     "shell.execute_reply": "2026-08-03T04:19:56.813564Z"
     }
    },
    "outputs": [
@@ -2241,7 +2241,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "ac75bcf2",
+   "id": "58a9cace",
    "metadata": {},
    "source": [
     "Parameters are recorded with each call, so the history replays as code rather\n",
diff --git a/matverse_guide/docs/tutorials/structure_and_bands.ipynb b/matverse_guide/docs/tutorials/structure_and_bands.ipynb
index 2c7b6e7..1d8d181 100644
--- a/matverse_guide/docs/tutorials/structure_and_bands.ipynb
+++ b/matverse_guide/docs/tutorials/structure_and_bands.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "3aec3a88",
+   "id": "67a06875",
    "metadata": {},
    "source": [
     "# Local environments and electronic structure\n",
@@ -26,13 +26,13 @@
   {
    "cell_type": "code",
    "execution_count": 1,
-   "id": "e21b7a1a",
+   "id": "0c073434",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:43:59.243057Z",
-     "iopub.status.busy": "2026-08-03T03:43:59.242974Z",
-     "iopub.status.idle": "2026-08-03T03:44:02.325783Z",
-     "shell.execute_reply": "2026-08-03T03:44:02.325349Z"
+     "iopub.execute_input": "2026-08-03T04:22:59.512309Z",
+     "iopub.status.busy": "2026-08-03T04:22:59.512220Z",
+     "iopub.status.idle": "2026-08-03T04:23:02.505307Z",
+     "shell.execute_reply": "2026-08-03T04:23:02.504856Z"
     }
    },
    "outputs": [
@@ -63,7 +63,7 @@
       " / / / / / / /_/ / /_ | |/ /  __/ /  (__  )  __/\n",
       "/_/ /_/ /_/\\__,_/\\__/ |___/\\___/_/  /____/\\___/\n",
       "\n",
-      "🔖 Version: 0.1.71   🧮 Functions: 211   📚 Tutorials: https://matverse.readthedocs.io/\n",
+      "🔖 Version: 0.1.71   🧮 Functions: 212   📚 Tutorials: https://matverse.readthedocs.io/\n",
       "✅ set_style complete.\n",
       "\n"
      ]
@@ -79,7 +79,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "08c0e70c",
+   "id": "7c406821",
    "metadata": {},
    "source": [
     "That report is the point of `mv.pl.set_style` doing more than set rcParams:\n",
@@ -98,13 +98,13 @@
   {
    "cell_type": "code",
    "execution_count": 2,
-   "id": "e08cb942",
+   "id": "f5904731",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:02.326940Z",
-     "iopub.status.busy": "2026-08-03T03:44:02.326683Z",
-     "iopub.status.idle": "2026-08-03T03:44:02.409693Z",
-     "shell.execute_reply": "2026-08-03T03:44:02.409317Z"
+     "iopub.execute_input": "2026-08-03T04:23:02.506635Z",
+     "iopub.status.busy": "2026-08-03T04:23:02.506377Z",
+     "iopub.status.idle": "2026-08-03T04:23:02.591028Z",
+     "shell.execute_reply": "2026-08-03T04:23:02.590621Z"
     }
    },
    "outputs": [
@@ -166,7 +166,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "3e66e60b",
+   "id": "daaa58e5",
    "metadata": {},
    "source": [
     "## Coordination: the sites axis again\n",
@@ -178,13 +178,13 @@
   {
    "cell_type": "code",
    "execution_count": 3,
-   "id": "55255f36",
+   "id": "fdbce3a5",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:02.410523Z",
-     "iopub.status.busy": "2026-08-03T03:44:02.410422Z",
-     "iopub.status.idle": "2026-08-03T03:44:03.189684Z",
-     "shell.execute_reply": "2026-08-03T03:44:03.189281Z"
+     "iopub.execute_input": "2026-08-03T04:23:02.591926Z",
+     "iopub.status.busy": "2026-08-03T04:23:02.591826Z",
+     "iopub.status.idle": "2026-08-03T04:23:03.370578Z",
+     "shell.execute_reply": "2026-08-03T04:23:03.370168Z"
     }
    },
    "outputs": [
@@ -214,7 +214,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "f7d2d08d",
+   "id": "1311e5c2",
    "metadata": {},
    "source": [
     "**Li 6, Fe 6, P 4, O 4** — the published olivine coordination, recovered from\n",
@@ -229,13 +229,13 @@
   {
    "cell_type": "code",
    "execution_count": 4,
-   "id": "5bc299d4",
+   "id": "00791503",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:03.190660Z",
-     "iopub.status.busy": "2026-08-03T03:44:03.190556Z",
-     "iopub.status.idle": "2026-08-03T03:44:03.192756Z",
-     "shell.execute_reply": "2026-08-03T03:44:03.192461Z"
+     "iopub.execute_input": "2026-08-03T04:23:03.371617Z",
+     "iopub.status.busy": "2026-08-03T04:23:03.371519Z",
+     "iopub.status.idle": "2026-08-03T04:23:03.373732Z",
+     "shell.execute_reply": "2026-08-03T04:23:03.373422Z"
     }
    },
    "outputs": [
@@ -261,13 +261,13 @@
   {
    "cell_type": "code",
    "execution_count": 5,
-   "id": "10aa56df",
+   "id": "fd727356",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:03.193523Z",
-     "iopub.status.busy": "2026-08-03T03:44:03.193441Z",
-     "iopub.status.idle": "2026-08-03T03:44:03.247079Z",
-     "shell.execute_reply": "2026-08-03T03:44:03.246535Z"
+     "iopub.execute_input": "2026-08-03T04:23:03.374499Z",
+     "iopub.status.busy": "2026-08-03T04:23:03.374413Z",
+     "iopub.status.idle": "2026-08-03T04:23:03.428454Z",
+     "shell.execute_reply": "2026-08-03T04:23:03.428041Z"
     }
    },
    "outputs": [
@@ -354,7 +354,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "d56a8c2c",
+   "id": "3c7dfa43",
    "metadata": {},
    "source": [
     "## A number is not a shape\n",
@@ -369,13 +369,13 @@
   {
    "cell_type": "code",
    "execution_count": 6,
-   "id": "816f629e",
+   "id": "ea003c4b",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:03.247966Z",
-     "iopub.status.busy": "2026-08-03T03:44:03.247876Z",
-     "iopub.status.idle": "2026-08-03T03:44:03.952532Z",
-     "shell.execute_reply": "2026-08-03T03:44:03.952105Z"
+     "iopub.execute_input": "2026-08-03T04:23:03.429322Z",
+     "iopub.status.busy": "2026-08-03T04:23:03.429225Z",
+     "iopub.status.idle": "2026-08-03T04:23:04.142000Z",
+     "shell.execute_reply": "2026-08-03T04:23:04.141602Z"
     }
    },
    "outputs": [
@@ -512,13 +512,13 @@
   {
    "cell_type": "code",
    "execution_count": 7,
-   "id": "60d03401",
+   "id": "bb938387",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:03.953409Z",
-     "iopub.status.busy": "2026-08-03T03:44:03.953320Z",
-     "iopub.status.idle": "2026-08-03T03:44:03.957017Z",
-     "shell.execute_reply": "2026-08-03T03:44:03.956587Z"
+     "iopub.execute_input": "2026-08-03T04:23:04.142977Z",
+     "iopub.status.busy": "2026-08-03T04:23:04.142884Z",
+     "iopub.status.idle": "2026-08-03T04:23:04.146786Z",
+     "shell.execute_reply": "2026-08-03T04:23:04.146409Z"
     }
    },
    "outputs": [
@@ -545,7 +545,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "88052c03",
+   "id": "2ee4f4fc",
    "metadata": {},
    "source": [
     "This is the structural story of an olivine cathode, in one column.\n",
@@ -562,13 +562,13 @@
   {
    "cell_type": "code",
    "execution_count": 8,
-   "id": "1ced2641",
+   "id": "f94a087b",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:03.957765Z",
-     "iopub.status.busy": "2026-08-03T03:44:03.957684Z",
-     "iopub.status.idle": "2026-08-03T03:44:04.055143Z",
-     "shell.execute_reply": "2026-08-03T03:44:04.054730Z"
+     "iopub.execute_input": "2026-08-03T04:23:04.147567Z",
+     "iopub.status.busy": "2026-08-03T04:23:04.147477Z",
+     "iopub.status.idle": "2026-08-03T04:23:04.245528Z",
+     "shell.execute_reply": "2026-08-03T04:23:04.245085Z"
     }
    },
    "outputs": [
@@ -611,7 +611,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "71f78ff7",
+   "id": "68a52c82",
    "metadata": {},
    "source": [
     "## The bond network belongs in `obsp`\n",
@@ -624,13 +624,13 @@
   {
    "cell_type": "code",
    "execution_count": 9,
-   "id": "8c73773e",
+   "id": "178bbbc4",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:04.056014Z",
-     "iopub.status.busy": "2026-08-03T03:44:04.055919Z",
-     "iopub.status.idle": "2026-08-03T03:44:04.212138Z",
-     "shell.execute_reply": "2026-08-03T03:44:04.211749Z"
+     "iopub.execute_input": "2026-08-03T04:23:04.246523Z",
+     "iopub.status.busy": "2026-08-03T04:23:04.246410Z",
+     "iopub.status.idle": "2026-08-03T04:23:04.405377Z",
+     "shell.execute_reply": "2026-08-03T04:23:04.404954Z"
     }
    },
    "outputs": [
@@ -654,13 +654,13 @@
   {
    "cell_type": "code",
    "execution_count": 10,
-   "id": "131b5d6d",
+   "id": "c2a6b980",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:04.213012Z",
-     "iopub.status.busy": "2026-08-03T03:44:04.212863Z",
-     "iopub.status.idle": "2026-08-03T03:44:04.215646Z",
-     "shell.execute_reply": "2026-08-03T03:44:04.215207Z"
+     "iopub.execute_input": "2026-08-03T04:23:04.406251Z",
+     "iopub.status.busy": "2026-08-03T04:23:04.406155Z",
+     "iopub.status.idle": "2026-08-03T04:23:04.408723Z",
+     "shell.execute_reply": "2026-08-03T04:23:04.408406Z"
     }
    },
    "outputs": [
@@ -682,7 +682,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "03403606",
+   "id": "1f945274",
    "metadata": {},
    "source": [
     "The degree of the graph is the coordination number, which it had better be.\n",
@@ -699,13 +699,13 @@
   {
    "cell_type": "code",
    "execution_count": 11,
-   "id": "646e823f",
+   "id": "92c1de6d",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:04.216401Z",
-     "iopub.status.busy": "2026-08-03T03:44:04.216315Z",
-     "iopub.status.idle": "2026-08-03T03:44:04.222431Z",
-     "shell.execute_reply": "2026-08-03T03:44:04.222064Z"
+     "iopub.execute_input": "2026-08-03T04:23:04.409500Z",
+     "iopub.status.busy": "2026-08-03T04:23:04.409409Z",
+     "iopub.status.idle": "2026-08-03T04:23:04.415472Z",
+     "shell.execute_reply": "2026-08-03T04:23:04.415084Z"
     }
    },
    "outputs": [
@@ -773,13 +773,13 @@
   {
    "cell_type": "code",
    "execution_count": 12,
-   "id": "aebc17ab",
+   "id": "4e9daf6d",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:04.223169Z",
-     "iopub.status.busy": "2026-08-03T03:44:04.223083Z",
-     "iopub.status.idle": "2026-08-03T03:44:04.227696Z",
-     "shell.execute_reply": "2026-08-03T03:44:04.227344Z"
+     "iopub.execute_input": "2026-08-03T04:23:04.416263Z",
+     "iopub.status.busy": "2026-08-03T04:23:04.416169Z",
+     "iopub.status.idle": "2026-08-03T04:23:04.420986Z",
+     "shell.execute_reply": "2026-08-03T04:23:04.420631Z"
     }
    },
    "outputs": [
@@ -835,7 +835,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "153d1b45",
+   "id": "e48a77b4",
    "metadata": {},
    "source": [
     "`coordination_spread` is the one worth screening on: zero means every atom sits\n",
@@ -852,13 +852,13 @@
   {
    "cell_type": "code",
    "execution_count": 13,
-   "id": "12c24ad6",
+   "id": "a75f206f",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:04.228437Z",
-     "iopub.status.busy": "2026-08-03T03:44:04.228349Z",
-     "iopub.status.idle": "2026-08-03T03:44:05.023784Z",
-     "shell.execute_reply": "2026-08-03T03:44:05.023352Z"
+     "iopub.execute_input": "2026-08-03T04:23:04.421744Z",
+     "iopub.status.busy": "2026-08-03T04:23:04.421655Z",
+     "iopub.status.idle": "2026-08-03T04:23:05.199094Z",
+     "shell.execute_reply": "2026-08-03T04:23:05.198672Z"
     }
    },
    "outputs": [
@@ -924,7 +924,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "9972caa4",
+   "id": "81c0d6b3",
    "metadata": {},
    "source": [
     "For an ion conductor this is the question. A framework whose octahedra share\n",
@@ -960,13 +960,13 @@
   {
    "cell_type": "code",
    "execution_count": 14,
-   "id": "02077c66",
+   "id": "71eb4933",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:05.024727Z",
-     "iopub.status.busy": "2026-08-03T03:44:05.024635Z",
-     "iopub.status.idle": "2026-08-03T03:44:05.187599Z",
-     "shell.execute_reply": "2026-08-03T03:44:05.186982Z"
+     "iopub.execute_input": "2026-08-03T04:23:05.200342Z",
+     "iopub.status.busy": "2026-08-03T04:23:05.200235Z",
+     "iopub.status.idle": "2026-08-03T04:23:05.365332Z",
+     "shell.execute_reply": "2026-08-03T04:23:05.364957Z"
     }
    },
    "outputs": [
@@ -1064,7 +1064,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "9d3aca84",
+   "id": "d99384f0",
    "metadata": {},
    "source": [
     "Graphite 2D, diamond 3D, MoS2 2D — and `n_components` counts two layers per\n",
@@ -1079,13 +1079,13 @@
   {
    "cell_type": "code",
    "execution_count": 15,
-   "id": "4dc36c6d",
+   "id": "79416e1f",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:05.188578Z",
-     "iopub.status.busy": "2026-08-03T03:44:05.188464Z",
-     "iopub.status.idle": "2026-08-03T03:44:05.193253Z",
-     "shell.execute_reply": "2026-08-03T03:44:05.192800Z"
+     "iopub.execute_input": "2026-08-03T04:23:05.366377Z",
+     "iopub.status.busy": "2026-08-03T04:23:05.366292Z",
+     "iopub.status.idle": "2026-08-03T04:23:05.370754Z",
+     "shell.execute_reply": "2026-08-03T04:23:05.370427Z"
     }
    },
    "outputs": [
@@ -1157,7 +1157,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "778aef23",
+   "id": "c411ade5",
    "metadata": {},
    "source": [
     "`dimensionality_strategy` is recorded next to the answer for the same reason\n",
@@ -1176,13 +1176,13 @@
   {
    "cell_type": "code",
    "execution_count": 16,
-   "id": "5c528253",
+   "id": "5c62fa70",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:05.194053Z",
-     "iopub.status.busy": "2026-08-03T03:44:05.193968Z",
-     "iopub.status.idle": "2026-08-03T03:44:05.258462Z",
-     "shell.execute_reply": "2026-08-03T03:44:05.258065Z"
+     "iopub.execute_input": "2026-08-03T04:23:05.371490Z",
+     "iopub.status.busy": "2026-08-03T04:23:05.371405Z",
+     "iopub.status.idle": "2026-08-03T04:23:05.437096Z",
+     "shell.execute_reply": "2026-08-03T04:23:05.436713Z"
     }
    },
    "outputs": [
@@ -1253,7 +1253,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "5aa60991",
+   "id": "f9b3066e",
    "metadata": {},
    "source": [
     "Γ–X–W–K–L–U, the standard fcc path. Note that Cu and Al get **different numbers\n",
@@ -1279,13 +1279,13 @@
   {
    "cell_type": "code",
    "execution_count": 17,
-   "id": "2280e88a",
+   "id": "5432f7a7",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:05.259302Z",
-     "iopub.status.busy": "2026-08-03T03:44:05.259202Z",
-     "iopub.status.idle": "2026-08-03T03:44:05.301934Z",
-     "shell.execute_reply": "2026-08-03T03:44:05.301483Z"
+     "iopub.execute_input": "2026-08-03T04:23:05.437896Z",
+     "iopub.status.busy": "2026-08-03T04:23:05.437812Z",
+     "iopub.status.idle": "2026-08-03T04:23:05.480210Z",
+     "shell.execute_reply": "2026-08-03T04:23:05.479830Z"
     }
    },
    "outputs": [
@@ -1333,7 +1333,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "4db7a58a",
+   "id": "be4c3445",
    "metadata": {},
    "source": [
     "**Bands × k-points.** One row per band per spin per material, energies along a\n",
@@ -1344,13 +1344,13 @@
   {
    "cell_type": "code",
    "execution_count": 18,
-   "id": "893e6a52",
+   "id": "b799141d",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:05.302838Z",
-     "iopub.status.busy": "2026-08-03T03:44:05.302728Z",
-     "iopub.status.idle": "2026-08-03T03:44:05.309176Z",
-     "shell.execute_reply": "2026-08-03T03:44:05.308821Z"
+     "iopub.execute_input": "2026-08-03T04:23:05.481042Z",
+     "iopub.status.busy": "2026-08-03T04:23:05.480954Z",
+     "iopub.status.idle": "2026-08-03T04:23:05.487200Z",
+     "shell.execute_reply": "2026-08-03T04:23:05.486848Z"
     }
    },
    "outputs": [
@@ -1504,13 +1504,13 @@
   {
    "cell_type": "code",
    "execution_count": 19,
-   "id": "a1df04ec",
+   "id": "843e99a6",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:05.309922Z",
-     "iopub.status.busy": "2026-08-03T03:44:05.309836Z",
-     "iopub.status.idle": "2026-08-03T03:44:05.313459Z",
-     "shell.execute_reply": "2026-08-03T03:44:05.313044Z"
+     "iopub.execute_input": "2026-08-03T04:23:05.487952Z",
+     "iopub.status.busy": "2026-08-03T04:23:05.487868Z",
+     "iopub.status.idle": "2026-08-03T04:23:05.491209Z",
+     "shell.execute_reply": "2026-08-03T04:23:05.490903Z"
     }
    },
    "outputs": [
@@ -1583,7 +1583,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "1d5c6cc0",
+   "id": "c31f9e39",
    "metadata": {},
    "source": [
     "Two things about the axis are worth reading carefully.\n",
@@ -1602,13 +1602,13 @@
   {
    "cell_type": "code",
    "execution_count": 20,
-   "id": "e3fc4f49",
+   "id": "58960e49",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:05.314198Z",
-     "iopub.status.busy": "2026-08-03T03:44:05.314110Z",
-     "iopub.status.idle": "2026-08-03T03:44:05.483756Z",
-     "shell.execute_reply": "2026-08-03T03:44:05.483337Z"
+     "iopub.execute_input": "2026-08-03T04:23:05.491901Z",
+     "iopub.status.busy": "2026-08-03T04:23:05.491819Z",
+     "iopub.status.idle": "2026-08-03T04:23:05.659644Z",
+     "shell.execute_reply": "2026-08-03T04:23:05.659163Z"
     }
    },
    "outputs": [
@@ -1645,7 +1645,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "b6ae7a1f",
+   "id": "28df49b4",
    "metadata": {},
    "source": [
     "## What the bands say\n",
@@ -1657,13 +1657,13 @@
   {
    "cell_type": "code",
    "execution_count": 21,
-   "id": "7d9a337a",
+   "id": "f9903cc0",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:05.485002Z",
-     "iopub.status.busy": "2026-08-03T03:44:05.484909Z",
-     "iopub.status.idle": "2026-08-03T03:44:05.492400Z",
-     "shell.execute_reply": "2026-08-03T03:44:05.492010Z"
+     "iopub.execute_input": "2026-08-03T04:23:05.660666Z",
+     "iopub.status.busy": "2026-08-03T04:23:05.660575Z",
+     "iopub.status.idle": "2026-08-03T04:23:05.667658Z",
+     "shell.execute_reply": "2026-08-03T04:23:05.667322Z"
     }
    },
    "outputs": [
@@ -1742,7 +1742,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "1a9e4355",
+   "id": "c8652909",
    "metadata": {},
    "source": [
     "Metals, gap zero. Correct: two of the four bands cross the Fermi level, and a\n",
@@ -1755,13 +1755,13 @@
   {
    "cell_type": "code",
    "execution_count": 22,
-   "id": "dd0e71dd",
+   "id": "9d7fffa2",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:05.493210Z",
-     "iopub.status.busy": "2026-08-03T03:44:05.493112Z",
-     "iopub.status.idle": "2026-08-03T03:44:05.539587Z",
-     "shell.execute_reply": "2026-08-03T03:44:05.539191Z"
+     "iopub.execute_input": "2026-08-03T04:23:05.668430Z",
+     "iopub.status.busy": "2026-08-03T04:23:05.668342Z",
+     "iopub.status.idle": "2026-08-03T04:23:05.714335Z",
+     "shell.execute_reply": "2026-08-03T04:23:05.713954Z"
     }
    },
    "outputs": [
@@ -1856,7 +1856,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "212907a5",
+   "id": "63de373a",
    "metadata": {},
    "source": [
     "1.70 eV, which is exactly what the model was built with, and **direct** —\n",
@@ -1923,13 +1923,13 @@
   {
    "cell_type": "code",
    "execution_count": 23,
-   "id": "a12d9cd7",
+   "id": "275bfe32",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:05.540412Z",
-     "iopub.status.busy": "2026-08-03T03:44:05.540322Z",
-     "iopub.status.idle": "2026-08-03T03:44:05.638418Z",
-     "shell.execute_reply": "2026-08-03T03:44:05.638012Z"
+     "iopub.execute_input": "2026-08-03T04:23:05.715186Z",
+     "iopub.status.busy": "2026-08-03T04:23:05.715041Z",
+     "iopub.status.idle": "2026-08-03T04:23:05.814005Z",
+     "shell.execute_reply": "2026-08-03T04:23:05.813593Z"
     }
    },
    "outputs": [
@@ -1950,7 +1950,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "76bbeebb",
+   "id": "2f794510",
    "metadata": {},
    "source": [
     "It names the install rather than returning zeros — and the docstring says why\n",
@@ -1965,13 +1965,13 @@
   {
    "cell_type": "code",
    "execution_count": 24,
-   "id": "5aae311d",
+   "id": "2a814b2a",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:05.639502Z",
-     "iopub.status.busy": "2026-08-03T03:44:05.639153Z",
-     "iopub.status.idle": "2026-08-03T03:44:05.641370Z",
-     "shell.execute_reply": "2026-08-03T03:44:05.641039Z"
+     "iopub.execute_input": "2026-08-03T04:23:05.815095Z",
+     "iopub.status.busy": "2026-08-03T04:23:05.814762Z",
+     "iopub.status.idle": "2026-08-03T04:23:05.816945Z",
+     "shell.execute_reply": "2026-08-03T04:23:05.816624Z"
     }
    },
    "outputs": [
@@ -1993,7 +1993,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "9782a438",
+   "id": "7fc9dc74",
    "metadata": {},
    "source": [
     "```{seealso}\n",
@@ -2006,7 +2006,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c07ab1d9",
+   "id": "7727a540",
    "metadata": {},
    "source": [
     "## How sure is a coordination number?\n",
@@ -2022,13 +2022,13 @@
   {
    "cell_type": "code",
    "execution_count": 25,
-   "id": "1148fec9",
+   "id": "7c8008f5",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:05.642064Z",
-     "iopub.status.busy": "2026-08-03T03:44:05.641982Z",
-     "iopub.status.idle": "2026-08-03T03:44:06.106377Z",
-     "shell.execute_reply": "2026-08-03T03:44:06.105753Z"
+     "iopub.execute_input": "2026-08-03T04:23:05.817649Z",
+     "iopub.status.busy": "2026-08-03T04:23:05.817569Z",
+     "iopub.status.idle": "2026-08-03T04:23:06.277715Z",
+     "shell.execute_reply": "2026-08-03T04:23:06.277291Z"
     }
    },
    "outputs": [
@@ -2173,7 +2173,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "20dcff1e",
+   "id": "5aec1cc6",
    "metadata": {},
    "source": [
     "Sodium gets six faces and six neighbours, every weight 1.0 — nothing to decide.\n",
@@ -2191,13 +2191,13 @@
   {
    "cell_type": "code",
    "execution_count": 26,
-   "id": "6580862f",
+   "id": "29affad4",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:06.107654Z",
-     "iopub.status.busy": "2026-08-03T03:44:06.107518Z",
-     "iopub.status.idle": "2026-08-03T03:44:06.133585Z",
-     "shell.execute_reply": "2026-08-03T03:44:06.133192Z"
+     "iopub.execute_input": "2026-08-03T04:23:06.278604Z",
+     "iopub.status.busy": "2026-08-03T04:23:06.278513Z",
+     "iopub.status.idle": "2026-08-03T04:23:06.303846Z",
+     "shell.execute_reply": "2026-08-03T04:23:06.303426Z"
     }
    },
    "outputs": [
@@ -2223,7 +2223,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "7c1b9980",
+   "id": "8ce16aa8",
    "metadata": {},
    "source": [
     "0.58 against 1.00. That is the column to sort on when auditing coordination\n",
@@ -2234,7 +2234,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "2c0076b9",
+   "id": "a8f4420d",
    "metadata": {},
    "source": [
     "## Who counts as a neighbour?\n",
@@ -2250,13 +2250,13 @@
   {
    "cell_type": "code",
    "execution_count": 27,
-   "id": "f31710ba",
+   "id": "0b2f7b2c",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:06.134464Z",
-     "iopub.status.busy": "2026-08-03T03:44:06.134339Z",
-     "iopub.status.idle": "2026-08-03T03:44:06.753606Z",
-     "shell.execute_reply": "2026-08-03T03:44:06.753207Z"
+     "iopub.execute_input": "2026-08-03T04:23:06.304754Z",
+     "iopub.status.busy": "2026-08-03T04:23:06.304659Z",
+     "iopub.status.idle": "2026-08-03T04:23:06.923649Z",
+     "shell.execute_reply": "2026-08-03T04:23:06.923220Z"
     }
    },
    "outputs": [
@@ -2393,7 +2393,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "06b8cc50",
+   "id": "8970ba2a",
    "metadata": {},
    "source": [
     "Six and octahedral for every site, which is what rocksalt is.\n",
@@ -2406,13 +2406,13 @@
   {
    "cell_type": "code",
    "execution_count": 28,
-   "id": "0b1cd9d3",
+   "id": "90b09bff",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:06.754614Z",
-     "iopub.status.busy": "2026-08-03T03:44:06.754524Z",
-     "iopub.status.idle": "2026-08-03T03:44:06.942545Z",
-     "shell.execute_reply": "2026-08-03T03:44:06.942137Z"
+     "iopub.execute_input": "2026-08-03T04:23:06.924559Z",
+     "iopub.status.busy": "2026-08-03T04:23:06.924469Z",
+     "iopub.status.idle": "2026-08-03T04:23:07.112652Z",
+     "shell.execute_reply": "2026-08-03T04:23:07.112255Z"
     }
    },
    "outputs": [
@@ -2514,7 +2514,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "cc81ab45",
+   "id": "b8531f16",
    "metadata": {},
    "source": [
     "Lower coordination, from an identical structure. A geometric criterion would\n",
@@ -2540,7 +2540,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "b679bd30",
+   "id": "9b53677c",
    "metadata": {},
    "source": [
     "## What photoemission actually sees\n",
@@ -2558,13 +2558,13 @@
   {
    "cell_type": "code",
    "execution_count": 29,
-   "id": "0039ff5a",
+   "id": "66a798a5",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:06.943426Z",
-     "iopub.status.busy": "2026-08-03T03:44:06.943284Z",
-     "iopub.status.idle": "2026-08-03T03:44:06.956215Z",
-     "shell.execute_reply": "2026-08-03T03:44:06.955814Z"
+     "iopub.execute_input": "2026-08-03T04:23:07.113533Z",
+     "iopub.status.busy": "2026-08-03T04:23:07.113444Z",
+     "iopub.status.idle": "2026-08-03T04:23:07.126640Z",
+     "shell.execute_reply": "2026-08-03T04:23:07.126263Z"
     }
    },
    "outputs": [
@@ -2604,7 +2604,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "bb7435b0",
+   "id": "fec9f6d2",
    "metadata": {},
    "source": [
     "Twenty, exactly the ratio of the two cross-sections. The oxygen states are\n",
@@ -2619,13 +2619,13 @@
   {
    "cell_type": "code",
    "execution_count": 30,
-   "id": "e4c83532",
+   "id": "ccb591e3",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:44:06.957024Z",
-     "iopub.status.busy": "2026-08-03T03:44:06.956932Z",
-     "iopub.status.idle": "2026-08-03T03:44:07.119998Z",
-     "shell.execute_reply": "2026-08-03T03:44:07.119583Z"
+     "iopub.execute_input": "2026-08-03T04:23:07.127422Z",
+     "iopub.status.busy": "2026-08-03T04:23:07.127333Z",
+     "iopub.status.idle": "2026-08-03T04:23:07.290003Z",
+     "shell.execute_reply": "2026-08-03T04:23:07.289592Z"
     }
    },
    "outputs": [
@@ -2671,7 +2671,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "0af2a00b",
+   "id": "83eb6315",
    "metadata": {},
    "source": [
     "```{note}\n",
diff --git a/matverse_guide/docs/tutorials/surfaces_and_adsorption.ipynb b/matverse_guide/docs/tutorials/surfaces_and_adsorption.ipynb
index 0a271c3..a1c392a 100644
--- a/matverse_guide/docs/tutorials/surfaces_and_adsorption.ipynb
+++ b/matverse_guide/docs/tutorials/surfaces_and_adsorption.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "ab478af8",
+   "id": "d4a41b43",
    "metadata": {},
    "source": [
     "# Surfaces and adsorption\n",
@@ -20,13 +20,13 @@
   {
    "cell_type": "code",
    "execution_count": 1,
-   "id": "a834afbc",
+   "id": "d0425a6f",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:55.217082Z",
-     "iopub.status.busy": "2026-08-03T03:41:55.217008Z",
-     "iopub.status.idle": "2026-08-03T03:41:58.862782Z",
-     "shell.execute_reply": "2026-08-03T03:41:58.862354Z"
+     "iopub.execute_input": "2026-08-03T04:20:53.667981Z",
+     "iopub.status.busy": "2026-08-03T04:20:53.667894Z",
+     "iopub.status.idle": "2026-08-03T04:20:57.488109Z",
+     "shell.execute_reply": "2026-08-03T04:20:57.487620Z"
     }
    },
    "outputs": [
@@ -57,7 +57,7 @@
       " / / / / / / /_/ / /_ | |/ /  __/ /  (__  )  __/\n",
       "/_/ /_/ /_/\\__,_/\\__/ |___/\\___/_/  /____/\\___/\n",
       "\n",
-      "🔖 Version: 0.1.71   🧮 Functions: 211   📚 Tutorials: https://matverse.readthedocs.io/\n",
+      "🔖 Version: 0.1.71   🧮 Functions: 212   📚 Tutorials: https://matverse.readthedocs.io/\n",
       "✅ set_style complete.\n",
       "\n"
      ]
@@ -73,7 +73,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "efa28572",
+   "id": "2f275bc9",
    "metadata": {},
    "source": [
     "## Loading a dataset\n",
@@ -86,13 +86,13 @@
   {
    "cell_type": "code",
    "execution_count": 2,
-   "id": "61a9795d",
+   "id": "4f5f63b0",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:58.864041Z",
-     "iopub.status.busy": "2026-08-03T03:41:58.863789Z",
-     "iopub.status.idle": "2026-08-03T03:41:58.995949Z",
-     "shell.execute_reply": "2026-08-03T03:41:58.995532Z"
+     "iopub.execute_input": "2026-08-03T04:20:57.489294Z",
+     "iopub.status.busy": "2026-08-03T04:20:57.489007Z",
+     "iopub.status.idle": "2026-08-03T04:20:57.619108Z",
+     "shell.execute_reply": "2026-08-03T04:20:57.618717Z"
     }
    },
    "outputs": [
@@ -160,7 +160,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c0999e5b",
+   "id": "b671720d",
    "metadata": {},
    "source": [
     "The bulk energy is not optional bookkeeping — a surface energy is the cost of\n",
@@ -178,13 +178,13 @@
   {
    "cell_type": "code",
    "execution_count": 3,
-   "id": "2649a96b",
+   "id": "4d743169",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:58.996787Z",
-     "iopub.status.busy": "2026-08-03T03:41:58.996686Z",
-     "iopub.status.idle": "2026-08-03T03:41:59.213342Z",
-     "shell.execute_reply": "2026-08-03T03:41:59.212990Z"
+     "iopub.execute_input": "2026-08-03T04:20:57.619968Z",
+     "iopub.status.busy": "2026-08-03T04:20:57.619867Z",
+     "iopub.status.idle": "2026-08-03T04:20:57.832955Z",
+     "shell.execute_reply": "2026-08-03T04:20:57.832438Z"
     }
    },
    "outputs": [
@@ -212,13 +212,13 @@
   {
    "cell_type": "code",
    "execution_count": 4,
-   "id": "b98e6eec",
+   "id": "978caec9",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:59.214542Z",
-     "iopub.status.busy": "2026-08-03T03:41:59.214289Z",
-     "iopub.status.idle": "2026-08-03T03:41:59.225537Z",
-     "shell.execute_reply": "2026-08-03T03:41:59.225174Z"
+     "iopub.execute_input": "2026-08-03T04:20:57.833939Z",
+     "iopub.status.busy": "2026-08-03T04:20:57.833750Z",
+     "iopub.status.idle": "2026-08-03T04:20:57.845333Z",
+     "shell.execute_reply": "2026-08-03T04:20:57.844972Z"
     }
    },
    "outputs": [
@@ -333,7 +333,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "0aa93bb0",
+   "id": "dd2ece2a",
    "metadata": {},
    "source": [
     "More rows out than in, with `obs['parent']` pointing back at the bulk material —\n",
@@ -349,13 +349,13 @@
   {
    "cell_type": "code",
    "execution_count": 5,
-   "id": "e303adce",
+   "id": "1f0a12c9",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:59.226273Z",
-     "iopub.status.busy": "2026-08-03T03:41:59.226187Z",
-     "iopub.status.idle": "2026-08-03T03:41:59.228352Z",
-     "shell.execute_reply": "2026-08-03T03:41:59.228057Z"
+     "iopub.execute_input": "2026-08-03T04:20:57.846138Z",
+     "iopub.status.busy": "2026-08-03T04:20:57.846048Z",
+     "iopub.status.idle": "2026-08-03T04:20:57.848299Z",
+     "shell.execute_reply": "2026-08-03T04:20:57.847961Z"
     }
    },
    "outputs": [
@@ -382,7 +382,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "7753ed35",
+   "id": "26fd05b9",
    "metadata": {},
    "source": [
     "## Surface energies"
@@ -391,13 +391,13 @@
   {
    "cell_type": "code",
    "execution_count": 6,
-   "id": "23b6348e",
+   "id": "30e703ee",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:59.229038Z",
-     "iopub.status.busy": "2026-08-03T03:41:59.228960Z",
-     "iopub.status.idle": "2026-08-03T03:41:59.251426Z",
-     "shell.execute_reply": "2026-08-03T03:41:59.251106Z"
+     "iopub.execute_input": "2026-08-03T04:20:57.849022Z",
+     "iopub.status.busy": "2026-08-03T04:20:57.848941Z",
+     "iopub.status.idle": "2026-08-03T04:20:57.871847Z",
+     "shell.execute_reply": "2026-08-03T04:20:57.871454Z"
     }
    },
    "outputs": [
@@ -426,7 +426,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "aa629b36",
+   "id": "b2467594",
    "metadata": {},
    "source": [
     "**(111) < (100) < (110)**, which is the literature ordering for copper and for\n",
@@ -441,20 +441,20 @@
   {
    "cell_type": "code",
    "execution_count": 7,
-   "id": "58b77928",
+   "id": "9fa9a594",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:59.252212Z",
-     "iopub.status.busy": "2026-08-03T03:41:59.252128Z",
-     "iopub.status.idle": "2026-08-03T03:41:59.365298Z",
-     "shell.execute_reply": "2026-08-03T03:41:59.364935Z"
+     "iopub.execute_input": "2026-08-03T04:20:57.872773Z",
+     "iopub.status.busy": "2026-08-03T04:20:57.872682Z",
+     "iopub.status.idle": "2026-08-03T04:20:57.988220Z",
+     "shell.execute_reply": "2026-08-03T04:20:57.987780Z"
     }
    },
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "<matplotlib.legend.Legend at 0x7fe02dcc3500>"
+       "<matplotlib.legend.Legend at 0x7f5b5b512270>"
       ]
      },
      "execution_count": 7,
@@ -494,7 +494,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "33d804d2",
+   "id": "911ea8e8",
    "metadata": {},
    "source": [
     "## When a slab is not the bulk formula\n",
@@ -513,13 +513,13 @@
   {
    "cell_type": "code",
    "execution_count": 8,
-   "id": "59f05826",
+   "id": "e494bb60",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:59.366204Z",
-     "iopub.status.busy": "2026-08-03T03:41:59.366113Z",
-     "iopub.status.idle": "2026-08-03T03:41:59.536108Z",
-     "shell.execute_reply": "2026-08-03T03:41:59.535730Z"
+     "iopub.execute_input": "2026-08-03T04:20:57.989156Z",
+     "iopub.status.busy": "2026-08-03T04:20:57.989005Z",
+     "iopub.status.idle": "2026-08-03T04:20:58.160326Z",
+     "shell.execute_reply": "2026-08-03T04:20:58.159909Z"
     }
    },
    "outputs": [
@@ -610,7 +610,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c9f8bee0",
+   "id": "0a1fff90",
    "metadata": {},
    "source": [
     "Four of these five are not Cu₃Au. The leftover atoms have to come from somewhere\n",
@@ -622,13 +622,13 @@
   {
    "cell_type": "code",
    "execution_count": 9,
-   "id": "4e48bc59",
+   "id": "1bbf5cbd",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:59.537010Z",
-     "iopub.status.busy": "2026-08-03T03:41:59.536915Z",
-     "iopub.status.idle": "2026-08-03T03:41:59.542544Z",
-     "shell.execute_reply": "2026-08-03T03:41:59.542223Z"
+     "iopub.execute_input": "2026-08-03T04:20:58.161201Z",
+     "iopub.status.busy": "2026-08-03T04:20:58.161110Z",
+     "iopub.status.idle": "2026-08-03T04:20:58.166880Z",
+     "shell.execute_reply": "2026-08-03T04:20:58.166500Z"
     }
    },
    "outputs": [
@@ -722,7 +722,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "62d3e9b8",
+   "id": "056482bd",
    "metadata": {},
    "source": [
     "### Referencing the surplus to a reservoir\n",
@@ -740,13 +740,13 @@
   {
    "cell_type": "code",
    "execution_count": 10,
-   "id": "24351927",
+   "id": "0cc12363",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:41:59.543412Z",
-     "iopub.status.busy": "2026-08-03T03:41:59.543331Z",
-     "iopub.status.idle": "2026-08-03T03:42:00.698297Z",
-     "shell.execute_reply": "2026-08-03T03:42:00.697852Z"
+     "iopub.execute_input": "2026-08-03T04:20:58.167660Z",
+     "iopub.status.busy": "2026-08-03T04:20:58.167570Z",
+     "iopub.status.idle": "2026-08-03T04:20:59.332029Z",
+     "shell.execute_reply": "2026-08-03T04:20:59.331593Z"
     }
    },
    "outputs": [
@@ -856,7 +856,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "73a28711",
+   "id": "1176f92f",
    "metadata": {},
    "source": [
     "Two things to read off. The two (100) terminations carry equal and opposite Au\n",
@@ -877,13 +877,13 @@
   {
    "cell_type": "code",
    "execution_count": 11,
-   "id": "a7770cd0",
+   "id": "f8710a8b",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:42:00.699188Z",
-     "iopub.status.busy": "2026-08-03T03:42:00.699088Z",
-     "iopub.status.idle": "2026-08-03T03:42:00.703749Z",
-     "shell.execute_reply": "2026-08-03T03:42:00.703426Z"
+     "iopub.execute_input": "2026-08-03T04:20:59.332913Z",
+     "iopub.status.busy": "2026-08-03T04:20:59.332814Z",
+     "iopub.status.idle": "2026-08-03T04:20:59.337472Z",
+     "shell.execute_reply": "2026-08-03T04:20:59.337104Z"
     }
    },
    "outputs": [
@@ -942,7 +942,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "f713508b",
+   "id": "81b070cd",
    "metadata": {},
    "source": [
     "## The equilibrium crystal shape\n",
@@ -956,13 +956,13 @@
   {
    "cell_type": "code",
    "execution_count": 12,
-   "id": "3d16364f",
+   "id": "919e4f97",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:42:00.704545Z",
-     "iopub.status.busy": "2026-08-03T03:42:00.704458Z",
-     "iopub.status.idle": "2026-08-03T03:42:00.756194Z",
-     "shell.execute_reply": "2026-08-03T03:42:00.755822Z"
+     "iopub.execute_input": "2026-08-03T04:20:59.338211Z",
+     "iopub.status.busy": "2026-08-03T04:20:59.338123Z",
+     "iopub.status.idle": "2026-08-03T04:20:59.390212Z",
+     "shell.execute_reply": "2026-08-03T04:20:59.389833Z"
     }
    },
    "outputs": [
@@ -1030,13 +1030,13 @@
   {
    "cell_type": "code",
    "execution_count": 13,
-   "id": "61ebf6e3",
+   "id": "59314b07",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:42:00.757048Z",
-     "iopub.status.busy": "2026-08-03T03:42:00.756906Z",
-     "iopub.status.idle": "2026-08-03T03:42:00.761731Z",
-     "shell.execute_reply": "2026-08-03T03:42:00.761422Z"
+     "iopub.execute_input": "2026-08-03T04:20:59.391032Z",
+     "iopub.status.busy": "2026-08-03T04:20:59.390940Z",
+     "iopub.status.idle": "2026-08-03T04:20:59.395823Z",
+     "shell.execute_reply": "2026-08-03T04:20:59.395484Z"
     }
    },
    "outputs": [
@@ -1108,7 +1108,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "853fe21e",
+   "id": "8bce7a49",
    "metadata": {},
    "source": [
     "(111) takes **two thirds** of the surface, (100) most of the rest, and (110)\n",
@@ -1128,13 +1128,13 @@
   {
    "cell_type": "code",
    "execution_count": 14,
-   "id": "86dd7dd3",
+   "id": "262fc81b",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:42:00.762492Z",
-     "iopub.status.busy": "2026-08-03T03:42:00.762408Z",
-     "iopub.status.idle": "2026-08-03T03:42:00.764460Z",
-     "shell.execute_reply": "2026-08-03T03:42:00.764172Z"
+     "iopub.execute_input": "2026-08-03T04:20:59.396584Z",
+     "iopub.status.busy": "2026-08-03T04:20:59.396500Z",
+     "iopub.status.idle": "2026-08-03T04:20:59.398614Z",
+     "shell.execute_reply": "2026-08-03T04:20:59.398300Z"
     }
    },
    "outputs": [
@@ -1158,13 +1158,13 @@
   {
    "cell_type": "code",
    "execution_count": 15,
-   "id": "af1d6c24",
+   "id": "3207666c",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:42:00.765165Z",
-     "iopub.status.busy": "2026-08-03T03:42:00.765085Z",
-     "iopub.status.idle": "2026-08-03T03:42:00.858476Z",
-     "shell.execute_reply": "2026-08-03T03:42:00.858075Z"
+     "iopub.execute_input": "2026-08-03T04:20:59.399289Z",
+     "iopub.status.busy": "2026-08-03T04:20:59.399207Z",
+     "iopub.status.idle": "2026-08-03T04:20:59.492985Z",
+     "shell.execute_reply": "2026-08-03T04:20:59.492537Z"
     }
    },
    "outputs": [
@@ -1206,7 +1206,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "e3a254f7",
+   "id": "9f75d6f7",
    "metadata": {},
    "source": [
     "## Adsorption\n",
@@ -1219,13 +1219,13 @@
   {
    "cell_type": "code",
    "execution_count": 16,
-   "id": "67b44fbf",
+   "id": "3608ce60",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:42:00.859353Z",
-     "iopub.status.busy": "2026-08-03T03:42:00.859217Z",
-     "iopub.status.idle": "2026-08-03T03:42:00.901071Z",
-     "shell.execute_reply": "2026-08-03T03:42:00.900680Z"
+     "iopub.execute_input": "2026-08-03T04:20:59.493959Z",
+     "iopub.status.busy": "2026-08-03T04:20:59.493838Z",
+     "iopub.status.idle": "2026-08-03T04:20:59.535003Z",
+     "shell.execute_reply": "2026-08-03T04:20:59.534606Z"
     }
    },
    "outputs": [
@@ -1295,7 +1295,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "97c7a636",
+   "id": "d46e3043",
    "metadata": {},
    "source": [
     "### Sites are enumerated, not guessed\n",
@@ -1308,13 +1308,13 @@
   {
    "cell_type": "code",
    "execution_count": 17,
-   "id": "4e8843e5",
+   "id": "0a5106f3",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:42:00.901927Z",
-     "iopub.status.busy": "2026-08-03T03:42:00.901838Z",
-     "iopub.status.idle": "2026-08-03T03:42:00.978091Z",
-     "shell.execute_reply": "2026-08-03T03:42:00.977591Z"
+     "iopub.execute_input": "2026-08-03T04:20:59.535811Z",
+     "iopub.status.busy": "2026-08-03T04:20:59.535724Z",
+     "iopub.status.idle": "2026-08-03T04:20:59.606878Z",
+     "shell.execute_reply": "2026-08-03T04:20:59.606506Z"
     }
    },
    "outputs": [
@@ -1395,13 +1395,13 @@
   {
    "cell_type": "code",
    "execution_count": 18,
-   "id": "8c4ed925",
+   "id": "350d5172",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:42:00.979044Z",
-     "iopub.status.busy": "2026-08-03T03:42:00.978932Z",
-     "iopub.status.idle": "2026-08-03T03:42:00.982406Z",
-     "shell.execute_reply": "2026-08-03T03:42:00.982045Z"
+     "iopub.execute_input": "2026-08-03T04:20:59.607730Z",
+     "iopub.status.busy": "2026-08-03T04:20:59.607638Z",
+     "iopub.status.idle": "2026-08-03T04:20:59.610631Z",
+     "shell.execute_reply": "2026-08-03T04:20:59.610302Z"
     }
    },
    "outputs": [
@@ -1426,7 +1426,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "49b173da",
+   "id": "d52d3dca",
    "metadata": {},
    "source": [
     "On-top, bridge and hollow — the three coordination environments a close-packed\n",
@@ -1436,13 +1436,13 @@
   {
    "cell_type": "code",
    "execution_count": 19,
-   "id": "8217017c",
+   "id": "b7f29613",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:42:00.983162Z",
-     "iopub.status.busy": "2026-08-03T03:42:00.983074Z",
-     "iopub.status.idle": "2026-08-03T03:42:01.340872Z",
-     "shell.execute_reply": "2026-08-03T03:42:01.340451Z"
+     "iopub.execute_input": "2026-08-03T04:20:59.611334Z",
+     "iopub.status.busy": "2026-08-03T04:20:59.611248Z",
+     "iopub.status.idle": "2026-08-03T04:20:59.955512Z",
+     "shell.execute_reply": "2026-08-03T04:20:59.955092Z"
     }
    },
    "outputs": [
@@ -1471,7 +1471,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "e8ee5e0f",
+   "id": "f5540238",
    "metadata": {},
    "source": [
     "**Hollow is lowest, then bridge, then on-top** — more neighbours, more bonding.\n",
@@ -1488,20 +1488,20 @@
   {
    "cell_type": "code",
    "execution_count": 20,
-   "id": "5f93cdcc",
+   "id": "f38f81e3",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:42:01.341739Z",
-     "iopub.status.busy": "2026-08-03T03:42:01.341596Z",
-     "iopub.status.idle": "2026-08-03T03:42:01.448424Z",
-     "shell.execute_reply": "2026-08-03T03:42:01.447986Z"
+     "iopub.execute_input": "2026-08-03T04:20:59.956512Z",
+     "iopub.status.busy": "2026-08-03T04:20:59.956421Z",
+     "iopub.status.idle": "2026-08-03T04:21:00.062112Z",
+     "shell.execute_reply": "2026-08-03T04:21:00.061666Z"
     }
    },
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "<matplotlib.lines.Line2D at 0x7fe024c87560>"
+       "<matplotlib.lines.Line2D at 0x7f593585afc0>"
       ]
      },
      "execution_count": 20,
@@ -1539,7 +1539,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "f890c536",
+   "id": "451ff314",
    "metadata": {},
    "source": [
     "About 170 meV between on-top and hollow. That is the size of difference that\n",
@@ -1548,7 +1548,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "bf2b6a15",
+   "id": "6a81c4ce",
    "metadata": {},
    "source": [
     "```{warning}\n",
@@ -1572,13 +1572,13 @@
   {
    "cell_type": "code",
    "execution_count": 21,
-   "id": "6e11c674",
+   "id": "822208b2",
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2026-08-03T03:42:01.449310Z",
-     "iopub.status.busy": "2026-08-03T03:42:01.449206Z",
-     "iopub.status.idle": "2026-08-03T03:42:01.451314Z",
-     "shell.execute_reply": "2026-08-03T03:42:01.450960Z"
+     "iopub.execute_input": "2026-08-03T04:21:00.063067Z",
+     "iopub.status.busy": "2026-08-03T04:21:00.062893Z",
+     "iopub.status.idle": "2026-08-03T04:21:00.065019Z",
+     "shell.execute_reply": "2026-08-03T04:21:00.064665Z"
     }
    },
    "outputs": [
@@ -1602,7 +1602,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "474ff5fd",
+   "id": "aa384d75",
    "metadata": {},
    "source": [
     "```{seealso}\n",
diff --git a/pyproject.toml b/pyproject.toml
index 2557f5b..4912252 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -41,6 +41,7 @@ ml = ["scikit-learn"]                                # mv.model estimators
 matminer = ["matminer"]
 cost = ["bibtexparser"]                               # mv.prop.cost price table
 screening = ["smact"]                                # mv.gen.compositions
+generation = ["pyxtal"]                              # mv.gen.from_symmetry
 diffusion = ["pymatgen-analysis-diffusion"]           # mv.md.rdf, mv.md.sites,
                                                      # mv.neb.percolation
 # mv.gen.alloy_pairs, plus mv.disorder.cluster_expansion and
diff --git a/tests/_contract_cases.py b/tests/_contract_cases.py
index 82450bd..197c496 100644
--- a/tests/_contract_cases.py
+++ b/tests/_contract_cases.py
@@ -149,6 +149,10 @@ def two_elements():
     return ["Ti", "O"]
 
 
+def perovskite_candidates():
+    return mv.data.from_compositions(["BaTiO3", "SrTiO3"])
+
+
 def cu_au_parent():
     """The disordered fcc primitive a cluster expansion is defined on."""
     return mv.data.from_structures([_mixed({"Cu": 0.5, "Au": 0.5}, a=3.9)])
@@ -837,6 +841,8 @@ def measured_alloy():
         (mv.data.from_compositions, formulas, (), {"returns": "new"}),
         (mv.gen.compositions, two_elements, (),
          {"threshold": 4, "returns": "new"}),
+        (mv.gen.from_symmetry, perovskite_candidates, (),
+         {"space_groups": [221], "seed": 0, "returns": "new"}),
         (mv.disorder.cluster_expansion, cu_au_training, (),
          {"parent": cu_au_parent(), "level": "emt",
           "cutoffs": {2: 6.0, 3: 4.5}}),
diff --git a/tests/test_prediction.py b/tests/test_prediction.py
index f2e6982..fa5b79c 100644
--- a/tests/test_prediction.py
+++ b/tests/test_prediction.py
@@ -941,3 +941,94 @@ def test_one_element_cannot_balance_anything(self):
     def test_it_says_that_survival_is_not_a_prediction(self):
         found = mv.gen.compositions(["Ti", "O"], threshold=4)
         assert "not a prediction" in found.uns["compositions"]["note"]
+
+
+def _has_pyxtal() -> bool:
+    import importlib.util
+    return importlib.util.find_spec("pyxtal") is not None
+
+
+@pytest.mark.skipif(not _has_pyxtal(), reason="PyXtal is an optional extra")
+class TestSymmetryGeneration:
+    """Turning a composition into something a calculator can accept."""
+
+    @pytest.fixture(scope="class")
+    def built(self):
+        candidates = mv.data.from_compositions(["BaTiO3", "SrTiO3"])
+        return mv.gen.from_symmetry(candidates, space_groups=[221, 99],
+                                    per_composition=1, seed=0)
+
+    def test_it_produces_structures_for_each_composition(self, built):
+        assert built.n_obs == 4
+        assert len(mv.structures(built, "input")) == 4
+        assert set(built.obs["formula"]) == {"BaTiO3", "SrTiO3"}
+
+    def test_the_structures_have_the_composition_asked_for(self, built):
+        for structure, formula in zip(mv.structures(built, "input"),
+                                      built.obs["formula"]):
+            assert structure.composition.reduced_formula == formula
+
+    def test_the_symmetry_is_verified_not_assumed(self, built):
+        """obs['space_group'] is what pymatgen finds in the structure that
+        came back, not what pyxtal was asked for. Both are kept."""
+        assert "requested_space_group" in built.obs
+        assert "space_group" in built.obs
+        for row in built.obs.itertuples():
+            assert row.symmetry_as_requested == (
+                row.space_group == row.requested_space_group)
+
+    def test_the_verification_actually_catches_disagreements(self):
+        """A flag that is always True is untested. Random free parameters land
+        on special positions often: 40 random groups for TiO2 gave 7
+        structures, 5 of them at higher symmetry than requested."""
+        candidates = mv.data.from_compositions(["TiO2"])
+        built = mv.gen.from_symmetry(candidates, per_composition=40, seed=1)
+        disagreed = (~built.obs["symmetry_as_requested"]).sum()
+        assert disagreed > 0
+        # And the disagreement is upward — a special position adds symmetry.
+        rows = built.obs[~built.obs["symmetry_as_requested"]]
+        assert (rows["space_group"] > rows["requested_space_group"]).all()
+
+    def test_an_impossible_group_is_a_missing_row_not_a_substitute(self):
+        """Pnma cannot host BaTiO3 at five atoms. The row is absent and the
+        reason is counted, rather than a different structure appearing under
+        the name that was asked for."""
+        candidates = mv.data.from_compositions(["BaTiO3"])
+        with pytest.warns(RuntimeWarning, match="no structure"):
+            built = mv.gen.from_symmetry(candidates, space_groups=[221, 62],
+                                         seed=0)
+        assert built.n_obs == 1
+        assert int(built.obs["requested_space_group"].iloc[0]) == 221
+        assert built.uns["from_symmetry"]["n_failed"] == 1
+        assert "62" in built.uns["from_symmetry"]["errors"][0]
+
+    def test_the_composition_can_come_from_X_alone(self):
+        """No formula column: the composition matrix is the composition."""
+        candidates = mv.data.from_compositions(["BaTiO3"])
+        del candidates.obs["formula"]
+        built = mv.gen.from_symmetry(candidates, space_groups=[221], seed=0)
+        assert list(built.obs["formula"]) == ["BaTiO3"]
+
+    def test_the_output_is_an_ordinary_materials_object(self, built):
+        """It has to flow into the rest of matverse without special casing."""
+        out = built.copy()
+        mv.pp.describe(out)
+        assert np.isfinite(out.obs["density"]).all()
+
+    def test_it_says_the_geometry_is_only_a_starting_point(self, built):
+        """Generated BaTiO3 in Pm-3m comes out near 5.06 A against a measured
+        4.00, because the cell volume is estimated. Claiming otherwise would
+        be the dangerous part."""
+        assert "relax" in built.uns["from_symmetry"]["note"]
+
+    def test_a_bad_space_group_is_refused(self):
+        candidates = mv.data.from_compositions(["BaTiO3"])
+        with pytest.raises(ValueError, match="1..230"):
+            mv.gen.from_symmetry(candidates, space_groups=[999])
+
+    def test_the_seed_makes_it_reproducible(self):
+        candidates = mv.data.from_compositions(["BaTiO3"])
+        runs = [mv.gen.from_symmetry(candidates, space_groups=[221], seed=7)
+                for _ in range(2)]
+        first, second = (mv.structures(r, "input")[0] for r in runs)
+        assert first.lattice.abc == pytest.approx(second.lattice.abc)