Potentials¶
The torchpme.Potential class defines an API for general pair potentials, that
implement methods computing the different terms needed for a range-separated calculator.
In other terms, a full implementation of the API computes short-range and long-range
potentials as a function of the interatomic distance, as well as the radial Fourier
transform of the long-range contribution, that is needed to compute the potential with
k-space methods.
The most common potentials are the torchpme.CoulombPotential` and the
torchpme.InversePowerLawPotential but torch-pme also provides additional
potentials for more specialized purposes, or to implement long-range architectures that
go beyond physics-based modeling.