plot_energy_forces

plot_energy_forces#

autoplex.data.common.utils.plot_energy_forces(title, energy_limit, force_limit, species_list=None, train_name='train.extxyz', test_name='test.extxyz')[source]#

Plot energy and forces of the data.

Adapted and adjusted from libatoms GAP tutorial page https://libatoms.github.io/GAP/gap_fitting_tutorial.html#make-simple-plots-of-the-energies-and-forces-on-the-EMT-and-GAP-datas

Parameters:

  • title (str) – Title of the plot.

  • energy_limit (float) – Energy limit for data filtering.

  • force_limit (float) – Force limit for data filtering.

  • species_list (list | None) – List of species.

  • train_name (str) – name of the training data file.

  • test_name (str) – name of the test data file.

Return type:

None