calculate_delta_2b#
- autoplex.fitting.common.utils.calculate_delta_2b(atoms_db, cutoff, e_name)[source]#
Calculate the delta parameter and average number of triplets for gap-fitting.
- Parameters:
atoms_db (list[Atoms]) – list of Ase atoms objects
nb (int) – Two-body or three-body interactions.
cutoff (float) – Cutoff radius used to compute the dimensionality of the descriptor.
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 / num_of_descriptors). - Average number of triplets per atom.
- Return type:
tuple[float, float]