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Datasets

atomref does not treat all datasets as interchangeable lookup tables. Instead, the package records several layers of classification:

  • quantity — the operational property being requested,
  • domain — the key space used to index that quantity,
  • semantic class — what the dataset scientifically represents,
  • origin class — how the values were obtained,
  • phase context — what physical context they describe,
  • usage role — whether the package treats the dataset as a direct target set or as support data for transfer.

This is what allows a dataset such as Rahm isodensity atomic radii (rahm2016) to be useful in van der Waals workflows without pretending that it is itself a condensed-phase structural vdW-radius set.

Programmatic inspection

The most useful catalog helpers are:

  • atomref.list_quantities()
  • atomref.get_quantity_info(...)
  • atomref.list_dataset_infos(...)
  • atomref.list_radii_set_infos(...)
  • atomref.list_xh_set_infos(...)

If you only need dataset ids, use list_dataset_ids(...), list_radii_sets(...), or list_xh_sets(...). If you want the packaged values themselves, use get_builtin_set(...), get_radii_set(...), or get_xh_set(...).

Neutral proatomic-density snapshot

The proatomic_density quantity currently contains the dataset pbe0_sfx2c_dyallv4z_h-lr_neutral_v2: a truncated neutral H–Lr (Z = 1–103) packaged snapshot of the atomref-proatoms 2.0.0 dataset pbe0_sfx2c_dyallv4z_h-lr_spherical_v2. Its public radial domain is 0–20 bohr; one original source point above 20 bohr is retained only to bracket that limit. The native density unit is electron/bohr³.

The profiles use PBE0, self-consistent spherical fractional-occupation UKS, spin-free one-electron X2C, and the dyall-v4z basis. These are method-, basis-, state-, and sphericalization-defined reference densities, not unique basis-independent atomic observables. Detailed state and generation metadata remain in the exact upstream 2.0.0 archive.

The imported data are licensed under CC BY 4.0, separately from the atomref code license. Cite both the atomref-proatoms concept DOI and the version-specific 2.0.0 DOI.

Built-in quantity families