mace_virial_format_conversion

mace_virial_format_conversion#

autoplex.fitting.common.utils.mace_virial_format_conversion(atoms, ref_virial_name, out_file_name)[source]#

Convert the format of virial vector (9,) into a format (3x3) recognizable by MACE.

Parameters:

  • atoms (ase.atoms.Atoms) – input structures

  • ref_virial_name (str) – virial label

  • out_file_name (str) – name of output file

Return type:

None