schnetpack.atomistic

Output modules

Atom-wise layers

Atomwise	Predicts atom-wise contributions and accumulates global prediction, e.g.
DipoleMoment	Predicts dipole moments from latent partial charges and (optionally) local, atomic dipoles.
Polarizability	Predicts polarizability tensor using tensor rank factorization.

Response layers

Forces

Predicts forces and stress as response of the energy prediction w.r.t.