API

The public API is small on purpose.

Most users will spend most of their time in the top-level package namespace and in the quantity-specific convenience helpers. The lower-level modules are still documented because they expose the actual data model behind the package.

Common tasks

• get a single value: use get_covalent_radius(), get_vdw_radius(), or get_xh_bond_length()
• evaluate a neutral profile or pairwise estimate: use get_proatomic_density(), estimate_proatomic_boundary(), or estimate_promolecular_density_minimum()
• inspect provenance with the corresponding lookup_* function or the generic lookup_value()
• browse packaged datasets with list_quantities(), get_quantity_info(), or a quantity-specific metadata-listing helper
• load a packaged set directly with get_builtin_set()
• define a custom set with ElementScalarSet.from_mapping()
• configure transfer-backed lookup with ValuePolicy, RadiiPolicy, XHPolicy, SubstitutionTransfer, and LinearTransfer

Module reference

• Top-level package
• Exceptions
• Elements
• Registry and packaged datasets
• Transfer models
• Generic policy core
• Proatomic density and pairwise estimates
• Radii API
• X–H API