xnn.hybrid.models.spookynet.electron_configurations

xnn.hybrid.models.spookynet.electron_configurations(max_z=86)

Element descriptors d_Z of the nuclear embedding (paper eq 9).

Row Z holds the atomic number, the occupations of the subshells 1s, 2s, 2p, 3s, 3p, 4s, 3d, 4p, 5s, 4d, 5p, 6s, 4f, 5d and 6p of the neutral ground state, and the valence occupations (the n-s and n-p shells of the element’s period n, the (n-1)-d and the (n-2)-f shells); every column is divided by its largest value. Row 0 (no element) is zero.

Parameters:

max_z (int, optional) – Last element, at most 86 (Rn), by default 86.

Returns:

Shape (max_z + 1, 20), float64, entries in [0, 1].

Return type:

numpy.ndarray

Raises:

ValueError – If max_z exceeds 86.