xnn.common.finetune.reference.set_atomic_energies#

xnn.common.finetune.reference.set_atomic_energies(model, values)[source]#

Set the per-element reference energies of a model.

Parameters:

model (torch.nn.Module) – A potential (see get_atomic_energies() for the supported conventions).
values (mapping or sequence) – {Z: E0} with atomic numbers or chemical symbols as keys, or one value per entry of the model’s species.

Raises:

ValueError – If a sequence does not match the model’s species, or an element is outside the model’s reference table.

Return type:

None