muhammadhasyim/

equiv-dens-basis-assets

Shared orbital basis, radial coefficients, atomic energies, and free-atom reference densities for equiv_dens_ml training.

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Path Description

qm9_b3lyp_d4/631G2dfp_*.npy B3LYP / 6-31G(2df,p) QM9 basis assets

shared/augccpvqzjkfit_*.npy aug-cc-pVQZ-JKFit DF auxiliary basis

shared/free_atom_densities_*.npy Free-atom reference densities

shared/atomization_energy_augccpvdz.npy Atomic energy references… See the full description on the dataset page: https://huggingface.co/datasets/muhammadhasyim/equiv-dens-basis-assets.