Composition

metatensor.models.utils.composition.calculate_composition_weights(datasets: Dataset | List[Dataset], property: str) → Tuple[Tensor, List[int]]

Calculate the composition weights for a dataset.

For now, it assumes per-system properties.

Parameters:

• dataset – Dataset to calculate the composition weights for.

• datasets (Dataset | List[Dataset])

• property (str)

Returns:

Composition weights for the dataset, as well as the list of species that the weights correspond to.

Return type:

Tuple[Tensor, List[int]]

metatensor.models.utils.composition.apply_composition_contribution(atomic_property: TensorMap, composition_weights: Tensor) → TensorMap

Apply the composition contribution to an atomic property.

Parameters:

• atomic_property (TensorMap) – Atomic property to apply the composition contribution to.

• composition_weights (Tensor) – Composition weights to apply.

Returns:

Atomic property with the composition contribution applied.

Return type:

TensorMap