calculate_delta

autoplex.fitting.common.utils.calculate_delta(atoms_db, e_name)

Calculate the delta parameter and average number of triplets for gap-fitting.

Parameters:

• atoms_db (list[Atoms]) – list of Ase atoms objects

• e_name (str) – energy_parameter_name as defined in mlip-phonon-defaults.json

Returns:

A tuple containing: - delta parameter used for gap-fit, calculated as (es_var / avg_neigh). - Average number of triplets per atom.

Return type:

tuple[float, float]