predict_schnet
#
- mbgdml.predictors.predict_schnet(Z, R, entity_ids, entity_combs, model, periodic_cell, **kwargs)[source]#
Predict total \(n\)-body energy 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.schnetModel
) – GAP model containing all information need to make predictions.periodic_cell (
mbgdml.periodic.Cell
, default:None
) – Use periodic boundary conditions defined by this object.
- Returns:
float
– Predicted \(n\)-body energy.numpy.ndarray
– Predicted \(n\)-body forces.