predict_gap_decomp
#
- mbgdml.predictors.predict_gap_decomp(Z, R, entity_ids, entity_combs, model, **kwargs)[source]#
Predict all \(n\)-body energies and forces of a single structure.
- Parameters:
Z (
numpy.ndarray
, ndim:1
) – Atomic numbers of all atoms inr
(in the same order).r (
numpy.ndarray
, ndim:2
) – Cartesian coordinates of a single structure to predict.entity_ids (
numpy.ndarray
, ndim:1
) – 1D array specifying which atoms belong to which entities.entity_combs (
iterable
) – Entity ID combinations (e.g.,(53,)
,(0, 2)
,(32, 55, 293)
, etc.) to predict using this model. These are used to slicer
withentity_ids
.model (
mbgdml.models.gdmlModel
) – GDML model containing all information need to make predictions.
- Returns:
:obj:`numpy.ndarray`, ndim (
1
) – Energies of all possible \(n\)-body structures. Some elements can benumpy.nan
if they are beyond the criteria cutoff.:obj:`numpy.ndarray`, ndim (
3
) – Atomic forces of all possible \(n\)-body structure. Some elements can benumpy.nan
if they are beyond the criteria cutoff.:obj:`numpy.ndarray`, ndim (
2
) – All possible \(n\)-body combinations ofr
(i.e., entity ID combinations).