MOTEP: Moment tensor potentials in Python

MOTEP is a Python implementation of moment tensor potentials (MTPs) [1].

• Both the CLI and the Python API, including the ASE calculator, are available.

• Various optimizers can be applied in various orders to train MTP parameters.

• The loss function can be flexibly customized.

• File IO for the MLIP-code formats are offered.

Please cite the paper [2] when publishing the results obtained with MOTEP.

• Installation
• Examples
• Command line interface (CLI)
• Python API
• ASE calculators
• Optimizers
• Loss function
• File IO
• Changelog
• Authors

[1]

A. V. Shapeev, Multiscale Model. Simul. 14, 1153 (2016). https://doi.org/10.1137/15m1054183

[2]

Y. Ikeda, A. Forslund, P. Kumar, Y. Ou, J. H. Jung, A. Köhn, and B. Grabowski, J. Chem. Theory Comput. (2026). https://doi.org/10.1021/acs.jctc.5c02045