What is torch-pme

torch-pme provides an interface in which the positions of the atoms in a structure are stored in torch.Tensor objects, or in a metatensor.System object.

torch-pme can be used as an end-to-end library computing the potential from positions/charged and as a modular library to construct complex Fourier-domain architectures.

To use torch-pme as an end-to-end library the main entry point are Calculators, that compute pair Potentials combining real-space and k-space components. They take a description of a structure as input and return the calculated potential at the atomic positions as output.