gdml_mat52#

mbgdml.analysis.models.gdml_mat52(model, Z, R)[source]#

Compute the Matérn 5/2 covariance function with respect to a GDML model.

This is a light wrapper around mbgdml.analysis.models.gdml_mat52_wrk() that can run in parallel.

Parameters:

  • model (mbgdml.models.gdmlModel) – GDML model containing all information need to make predictions.

  • Z (numpy.ndarray, ndim: 1) – Atomic numbers of all atoms in R (in the same order).

  • R (numpy.ndarray, ndim: 2 or 3) – Cartesian coordinates of a single structure to predict.

Returns:

(ndim: 1 or 2) Covariances between all structures in R and the GDML training set.

Return type:

numpy.ndarray