_r_to_desc#
- mbgdml._gdml.desc._r_to_desc(r, pdist)[source]#
Generate descriptor for a set of atom positions in Cartesian coordinates.
- Parameters:
r (
numpy.ndarray) – Array of size \(3N\) containing the Cartesian coordinates of each atom.pdist (
numpy.ndarray) – Array of size \(N \times N\) containing the Euclidean distance (L2-norm) for each pair of atoms.
- Returns:
Descriptor representation as 1D array of size \(N(N-1)/2\).
- Return type: