loss.out

This files contains the terms that enter the loss function, written every output_interval generations (100 by default).

File format

The file starts with a header of lines beginning with #:

# format_version 1
# output_interval 100
# columns generation total L1 L2 rmse_energy_train ...

  • format_version is the version of the file format.

  • output_interval is the number of generations between two rows.

  • columns lists the names of the columns in each row.

Each run writes this header before its rows. A file that a restarted run appends to thus contains several headers.

If a potential model is trained, the columns are:

generation total L1 L2 rmse_energy_train rmse_force_train rmse_virial_train rmse_energy_test rmse_force_test rmse_virial_test

where

  • generation is the current generation.

  • total is the total loss function.

  • L1 is the loss function related to the \(\mathcal{L}_1\) regularization.

  • L2 is the loss function related to the \(\mathcal{L}_2\) regularization.

  • rmse_energy_train is the energy RMSE (in units of eV/atom) for the training set.

  • rmse_force_train is the force RMSE (in units of eV/Å) for the training set.

  • rmse_virial_train is the virial RMSE (in units of eV/atom) for the training set.

  • rmse_energy_test is the energy RMSE (in units of eV/atom) for the test set.

  • rmse_force_test is the force RMSE (in units of eV/Å) for the test set.

  • rmse_virial_test is the virial RMSE (in units of eV/atom) for the test set.

If a potential model with charges (charge_mode or charge_vdw) is trained, the columns are:

generation total L1 L2 rmse_energy_train rmse_force_train rmse_virial_train rmse_charge_train rmse_bec_train rmse_energy_test rmse_force_test rmse_virial_test rmse_charge_test rmse_bec_test

where

  • rmse_charge_train and rmse_charge_test are the RMSE of the total charge (in units of e/atom) for the training and test sets.

  • rmse_bec_train and rmse_bec_test are the BEC RMSE (in units of e) for the training and test sets.

If a dipole model is trained, the columns are:

generation total L1 L2 rmse_dipole_train rmse_dipole_test

where

  • rmse_dipole_train is the dipole RMSE (per atom) for the training set.

  • rmse_dipole_test is the dipole RMSE (per atom) for the test set.

If a polarizability model is trained, the columns are:

generation total L1 L2 rmse_polarizability_train rmse_polarizability_test

where

  • rmse_polarizability_train is the polarizability RMSE (per atom) for the training set.

  • rmse_polarizability_test is the polarizability RMSE (per atom) for the test set.