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proatoms

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DeloneCommons / atomref-proatoms

Reproducible spherical proatomic radial electron-density datasets for atom-centered theoretical-chemistry and crystallographic models.

open-data density-functional-theory crystallography computational-chemistry quantum-chemistry electron-density x2c basis-sets pyscf atomic-data scientific-python proatoms atomic-radii radial-density

Updated Jul 7, 2026
Python

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