stratified_dataset_split

autoplex.data.common.utils.stratified_dataset_split(atoms, split_ratio, energy_label)

Split the dataset.

Parameters:

• atoms (Atoms) – ASE Atoms object

• split_ratio (float) – Parameter to divide the training set and the test set.

• energy_label (str) – The label for the energy property in the atoms.

Returns:

Split-up datasets of train structures and test structures.

Return type:

train_structures, test_structures