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(...).