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

`Response`	Compute different response properties by taking derivatives of an energy model.
`Forces`	Predicts forces and stress as response of the energy prediction w.r.t.
`Strain`	This is required to calculate the stress as a response property.

Physical prior layers

`ZBLRepulsionEnergy`	Computes a Ziegler-Biersack-Littmark style repulsion energy
`CoulombPotential`	Basic 1/r Coulomb component.
`DampedCoulombPotential`	Compute a damped Coulomb potential as described in [#physnet1]_ For use in schnetpack.atomistic.EnergyCoulomb.
`EnergyCoulomb`	Compute Coulomb energy from a set of point charges via direct summation.
`EnergyEwald`	Compute the Coulomb energy of a set of point charges inside a periodic box.