tfep.potentials.ase

Modules and functions to compute QM energies and gradients with ASE.

The function/classes in this module wrap an Atomistic Simulation Environment (ASE) ``Calculator``s and make them compatible with PyTorch.

See also

ASE

https://wiki.fysik.dtu.dk/ase/index.html

Functions

ase_potential_energy(batch_positions, atoms)

PyTorch-differentiable potential energy using ASE.

Classes

ASEPotential(calculator[, symbols, numbers, ...])	Potential energy and forces with ASE.
ASEPotentialEnergyFunc(*args, **kwargs)	PyTorch-differentiable potential energy using ASE.