Amp: Atomistic Machine-learning Package

Amp is an open-source package designed to easily bring machine-learning to atomistic calculations. This project is being developed at Brown University in the School of Engineering, primarily by Andrew Peterson and Alireza Khorshidi, and is released under the GNU General Public License.

The latest stable release of Amp is version 1.0.1, released on January 25, 2023; see the Release notes page for a download link. Please see the project’s git repository for the latest development version or a place to report an issue.

You can read about Amp in the below paper; if you find this project useful, we would appreciate if you cite this work:

Khorshidi & Peterson, “Amp: A modular approach to machine learning in atomistic simulations”, Computer Physics Communications 207:310-324, 2016. DOI:10.1016/j.cpc.2016.05.010

An amp-users mailing list exists for general discussions about the use and development of Amp. You can subscribe via listserv at:

Amp is now part of the Debian archives! This means it will soon be available via your package manager in linux releases like Ubuntu.

Amp is now installable via pip! This means you should be able to install with just:

$ pip3 install amp-atomistics


Module autodocumentation:

Indices and tables