Removing additive contributions

metatrain.utils.additive.remove.remove_additive(systems: List[System], targets: Dict[str, TensorMap], additive_model: Module, target_info_dict: Dict[str, TargetInfo])

Remove an additive contribution from the training targets.

Parameters:

• systems (List[System]) – List of systems.

• targets (Dict[str, TensorMap]) – Dictionary containing the targets corresponding to the systems.

• additive_model (Module) – The model used to calculate the additive contribution to be removed.

• targets_dict – Dictionary containing information about the targets.

• target_info_dict (Dict[str, TargetInfo])