data_distillation#
- autoplex.data.common.utils.data_distillation(vasp_ref_dir, f_max, force_label)[source]#
For data distillation.
- Parameters:
vasp_ref_dir (str) – VASP reference data directory.
f_max (float) – maximally allowed force.
force_label (str) – The label for the force property in the atoms.
- Returns:
list of distilled atoms.
- Return type:
atoms_distilled