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equiv-dens Basis Assets
Shared orbital basis, radial coefficients, atomic energies, and free-atom reference densities for equiv_dens_ml training.
Contents
| 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 |
Usage
./scripts/download_hf_datasets.sh --group basis
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