max_atom_pair_dist#
- mbgdml.descriptors.max_atom_pair_dist(Z, R)[source]#
The largest atomic pairwise distance.
- Parameters:
Z (
numpy.ndarray, ndim:1) – Atomic numbers of all atoms in the system.R (
numpy.ndarray, ndim:3) – Cartesian coordinates.
- Returns:
:obj:`numpy.ndarray`, ndim – The largest pairwise distance.
- Return type:
1