Run the four levels that were only ever declared, and measure what they do - #17
Merged
Conversation
…ey do mace-mpa, mace-omat, chgnet and sevennet were in BUILTIN_LEVELS with their reference functional, licence and units recorded, and none of them had a backend installed here. Four of twelve declared levels had never been executed at all. They are in the potentials extra now, and all twelve are reachable. Nothing was wrong with their metadata - no repeat of matgl's stress in GPa. But running them turned up a quality signal worth having, which is the point of running rather than declaring. In perfect diamond silicon every atom sits on a site whose symmetry forces the net force to be exactly zero. That costs one energy evaluation to check and the answers span twelve orders of magnitude: mace-mpa 1.1e-15 sevennet 4.9e-08 orb 7.6e-04 mace-omat 1.5e-15 tensornet 2.2e-07 m3gnet 5.3e-03 chgnet 5.9e-06 GPAW 8.9e-17 M3GNet returns 5 meV/A where symmetry demands zero, and that is the same failure as its silicon bulk modulus of 238 GPa where TensorNet gives 86, ORB 82 and GPAW's real PBE 88.7 - an outlier I had recorded earlier without an explanation. A model that cannot reproduce zero does not reproduce curvature either. Both numbers are now on the level itself, so the weakest potential here says so before it is screened on rather than after. The check is a test. It is loose on purpose, at 0.02 eV/A, so it passes anything usable and fails a calculator that has broken a symmetry nobody asked it to break. 968 tests pass on py3.12 with all twelve levels reachable, 851 on py3.10. Contract-verified rate stays 165/165, docs build. Co-Authored-By: Claude Opus 5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_016wh5NzNE9Wn49nuUm7zg2a
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
1 participant
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
mace-mpa,mace-omat,chgnetandsevennetsat inBUILTIN_LEVELSwith their reference functional, licence and units recorded — and none had a backend installed here. Four of twelve declared levels had never been executed at all. They are in thepotentialsextra now, and all twelve are reachable.Nothing was wrong with their metadata — no repeat of matgl's stress-in-GPa. But running them turned up a quality signal, which is the point of running rather than declaring.
Forces must vanish by symmetry, and they span twelve orders of magnitude
In perfect diamond silicon every atom sits on a site whose symmetry forces the net force to be exactly zero. One energy evaluation to check:
It explains an outlier I had recorded without an explanation
M3GNet returns 5 meV/Å where symmetry demands zero. That is the same failure as its silicon bulk modulus of 238 GPa, where TensorNet gives 86, ORB 82 and GPAW's real PBE 88.7. A model that cannot reproduce zero does not reproduce curvature either.
Both numbers are now on the level itself, so the weakest potential here says so before it is screened on rather than after.
The check is a test
Loose on purpose, at 0.02 eV/Å — it passes anything usable and fails a calculator that has broken a symmetry nobody asked it to break.
Verification
968 pass on py3.12 with all twelve levels reachable; 851 on py3.10. Contract-verified rate stays 165/165. Docs build.
🤖 Generated with Claude Code
https://claude.ai/code/session_016wh5NzNE9Wn49nuUm7zg2a