parse_xyz

mbgdml.utils.parse_xyz(xyz_path)

Parses data from xyz file.

An xyz file is data presented as consecutive xyz structures. The data could be three Cartesian coordinates for each atom, three atomic force vector components, or both coordinates and atomic forces in one line (referred to as extended xyz).

Parameters:

xyz_path (str) – Path to xyz file.

Returns:

Parsed atoms (as element symbols str), comments, and data as float from string file.

Return type:

tuple [list]