atsim.potentials - python modules for working with potential models in atomistic simulation

Python modules and scripts to support atomistic simulation; atsim.potentials provides tools for working with pair and embedded atom method potential models.

In particular includes functions for tabulation of pair and EAM models for LAMMPS and DL_POLY.


Documentation, containing examples, API reference etc is hosted at


Install Using Pip

If you have Pip type the following to install atsim.potentials:

pip install atsim.potentials

Install from Source

The source is hosted on bitbucket and can be cloned using mercurial as follows:

hg clone

alternatively a tarball of the source can be downloaded from the bitbucket downloads page here

From the source directory install atsim.potentials using the following command:

python install


atsim.potentials was developed by Michael Rushton, if you have any problems, suggestions or queries please get in touch at .


atsim.potentials is licensed under the Apache 2.0 license. For more information, please see LICENSE and NOTICE file.