atomistic.DampedCoulombPotential

class atomistic.DampedCoulombPotential(*args: Any, **kwargs: Any)

Compute a damped Coulomb potential as described in [#physnet1]_ For use in schnetpack.atomistic.EnergyCoulomb.

Parameters:

switch_fn (torch.nn.Module) – Switch function.

References: .. [#physnet1] O.Unke, M.Meuwly

PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments and Partial Charges https://arxiv.org/abs/1902.08408