center_structures#
- mbgdml.utils.center_structures(Z, R)[source]#
Centers each structure’s center of mass to the origin.
Previously centered structures should not be affected by this technique.
- Parameters:
Z (
numpy.ndarray, ndim:1) – Atomic numbers of the atoms in every structure.R (
numpy.ndarray, ndim:3) – Cartesian atomic coordinates of data set structures.
- Returns:
Centered Cartesian atomic coordinates.
- Return type: