tfep.potentials.ase.ase_potential_energy

tfep.potentials.ase.ase_potential_energy(batch_positions, atoms, batch_cell=None, positions_unit=None, energy_unit=None, parallelization_strategy=None)[source]

PyTorch-differentiable potential energy using ASE.

PyTorch ``Function``s do not accept keyword arguments. This function wraps ASEPotentialEnergyFunc.apply() to enable standard functional notation. See the documentation on the original function for the input parameters.