predict_gap#

mbgdml.predictors.predict_gap(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 in r (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 slice r with entity_ids.

  • model (mbgdml.models.gapModel) – 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: