_from_r#

mbgdml._gdml.desc._from_r(r, lat_and_inv=None)[source]#

Generate descriptor and its Jacobian for one molecular geometry in Cartesian coordinates.

Parameters:

  • r (numpy.ndarray) – Array of size \(3N\) containing the Cartesian coordinates of each atom.

  • lat_and_inv (tuple of numpy.ndarray, optional) – Tuple of \(3 \times 3\) matrix containing lattice vectors as columns and its inverse.

Returns:

  • numpy.ndarray – Descriptor representation as 1D array of size \(N(N-1)/2\).

  • numpy.ndarray – Array of size \(N(N-1)/2 \times 3N\) containing all partial derivatives of the descriptor.