xnn.common.data.dataset.energy_labelled

xnn.common.data.dataset.energy_labelled(structures)

The structure dicts whose energy enters the loss.

A structure is kept when it has an energy and neither its weight nor its energy_weight is zero. Reference-energy (E0) fits use this, so energies excluded from the loss do not shift the references either.

Parameters:

structures (iterable of dict) – Structure dicts.

Returns:

The energy-labelled structures, in their original order.

Return type:

list of dict