Reader Utilities

This module contains utility functions for ChemicalSystemsReader objects.

mlip.data.chemical_systems_readers.utils.filter_systems_with_unseen_atoms_and_assign_atomic_species(train_systems: list[ChemicalSystem], valid_systems: list[ChemicalSystem], test_systems: list[ChemicalSystem]) → tuple[list[ChemicalSystem], list[ChemicalSystem], list[ChemicalSystem]]

Remove systems with atoms not present in the training set and assign atomic species based on the train systems.

Parameters:

  • train_systems – Loaded train dataset in the format of a list of ChemicalSystems

  • valid_systems – Loaded validation dataset in the format of a list of ChemicalSystems

  • test_systems – Loaded test dataset in the format of a list of ChemicalSystems

Returns:

The modified/filtered output as a tuple of train, validation and test datasets as a list of ChemicalSystem objects.