compute_num_of_descriptor#
- autoplex.fitting.common.utils.compute_num_of_descriptor(atom, nb, cutoff)[source]#
Compute the number of two-body or three-body descriptors within a specified cutoff radius.
- Parameters:
atom (ASE atoms object) – The structure to evaluate.
nb (int) – Two-body or three-body interactions.
cutoff (float) – Cutoff radius used to compute the dimensionality of the descriptor.
- Returns:
Returns a list of the number of pairs or triplets a structure is involved in.
- Return type:
list[float]