xnn.common.finetune.reference.get_atomic_energies#
- xnn.common.finetune.reference.get_atomic_energies(model, species=None)[source]#
The per-element reference energies of a model,
{Z: E0}.- Parameters:
model (torch.nn.Module) – A potential with
atom_ref(the GNNs, SchNet, AIMNet2), per-element self energies (HDNNP, ANI) or a per-element shift (PhysNet).species (sequence of int, optional) – Which elements to report; by default the model’s
species, or every element with a nonzero reference when it lists none.
- Return type: