filter_outlier_forces

filter_outlier_forces#

autoplex.data.common.utils.filter_outlier_forces(in_file, out_file, symbol='Si', criteria=0.1)[source]#

Filter data outliers per force criteria and write them into files.

Parameters:

  • in_file (str) – Reference file (e.g. DFT).

  • out_file (str) – MLIP generated data file.

  • symbol – Atomi symbol.

  • criteria (float) – Force filter threshold.

Return type:

None