compute_pairs_triplets#
- autoplex.fitting.common.utils.compute_pairs_triplets(atoms)[source]#
Calculate the number of pairwise and triplet within a cutoff distance for a given list of atoms.
- Parameters:
atoms (ASE atoms object) –
- Returns:
Returns a list of the number of pairs or triplets an atom is involved in.
- Return type:
list[float, float]