xnn.common.finetune.reference.average_atomic_energies

xnn.common.finetune.reference.average_atomic_energies(structures, species=None)

Per-element reference energies fitted to the energies of structures.

The least-squares solution of E_i = sum_Z n_iZ E0_Z (Tompa et al. eq. 5); when the compositions do not determine every element the minimum-norm solution is taken.

Parameters:

• structures (iterable of dict or AtomicDataset) – Labelled structures.

• species (sequence of int, optional) – The elements to fit; by default those present.

Returns:

{Z: E0}.

Return type:

dict of int to float