ASE calculators

ASE calculators#

Moment tensor potentials#

from motep.calculator import MTP

calc = MTP(..., engine="cext")

There are multiple backend implementations, which can be specified by engine.

  1. cext: C implementation

This is the fastest and the recommended implementation.

  1. numpy: NumPy implementation

This is slow but does not require other packages.

  1. numba: Numba implementation

This is faster than numpy but slower than cext.

  1. jax: JAX implementation

  2. mlippy: Wrapper of the Python/Cython implementation in mlip-2

This is faster than numba for evaluation but has several limitations, particularly for training.

  1. Our modified version of mlippy needs to be installed.

  2. This requires file IO for the potential file at every step of training in motep.

  3. The training with analytical gradients is not available in motep.

  4. The extrapolation grade is not available.

  5. mlippy seems not publicly supported anymore by the mlip-2 developers.

  6. The mlippy engine will be removed from motep in the near future.