filter_outlier_energy

filter_outlier_energy#

autoplex.data.common.utils.filter_outlier_energy(in_file, out_file, criteria=0.0005)[source]#

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

Parameters:

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

  • out_file (str) – MLIP generated data file.

  • criteria (float) – Energy filter threshold.

Return type:

None