write_xyz#

mbgdml.utils.write_xyz(xyz_path, Z, R, comments=None, data_precision=10)[source]#

Write standard XYZ file.

Parameters:

  • xyz_path (str) – Path to XYZ file to write.

  • Z (numpy.ndarray) – Atomic numbers of all atoms in the system.

  • R (numpy.ndarray) – Cartesian coordinates of all structures in the same order as Z.

  • comments (list, optional) – Comment lines for each XYZ structure.

  • data_precision (int, optional) – Number of decimal points for printing array data. Default is 13.