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Non-goals

atomref is intentionally narrow.

It is not trying to be:

  • a general periodic-table encyclopedia,
  • a home for arbitrary atomic or chemical properties,
  • a structure parser,
  • a crystallographic symmetry package,
  • a structure-inference engine,
  • a Voronoi / tessellation library,
  • an environment-specific chemistry model,
  • a machine-learning framework for extrapolating unseen chemistry.

The package is about curated atomic references and explicit selection or model semantics. That includes provenance-aware scalar lookup, transfer from broader support datasets, frozen neutral spherical proatomic profiles, and the two documented pairwise reference-atom modes.

The pairwise helpers are not molecular electron-density calculations or exact QTAIM surfaces. Radial data are not completed through scalar policy, correlation, or neighboring-element substitution.

Future versions may widen the range of supported reference-data families, but the package should still remain a small reference-data layer rather than a full chemistry platform.