learn.property_prediction.per_species_box_errors#
- per_species_box_errors(dataset, per_atom_errors)[source]#
Computes for each snapshot in the provided graph dataset, the per-species error.
- Parameters:
dataset – Graph dataset containing the snapshots of interest.
per_atom_errors – Per-atom error for each atom in the dataset. Has same shape as
dataset['species'].
- Returns:
Mean per-species error for each snapshot in the dataset.