atomistic.EnergyCoulomb

class atomistic.EnergyCoulomb(*args: Any, **kwargs: Any)[source]

Compute Coulomb energy from a set of point charges via direct summation. Depending on the form of the potential function, the interaction can be damped for short distances. If a cutoff is requested, the full potential is shifted, so that it and its first derivative is zero starting from the cutoff.

Parameters:

  • energy_unit (str/float) – Units used for the energy.

  • position_unit (str/float) – Units used for lengths and positions.

  • coulomb_potential (torch.nn.Module) – Distance part of the potential.

  • output_key (str) – Name of the energy property in the output.

  • charges_key (str) – Key of partial charges in the input batch.

  • use_neighbors_lr (bool) – Whether to use standard or long range neighbor list elements (default = True).

  • cutoff (optional, float) – Apply a long range cutoff (potential is shifted to 0, default=None).