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atomicrex — A tool for the construction of interaction models

atomicrex is a versatile tool for the construction of advanced atomistic models. It is written in C++ and Python. It was primarily developed to fit interatomic potential models. Thanks to its flexible generic structure its application range, however, is much larger. In a general sense, it allows one to develop models that describe a given property as a function of an atomic (or atom-like) configuration. The property in question can be scalar or vectorial in nature, and could represent e.g., total energies and forces, or eventually electronic eigen energies. It thus provides already the basic framework for constructing in the future for example tight binding models.

atomicrex and its development are hosted on gitlab. Bugs and feature requests are ideally submitted via the gitlab issue tracker. The development team can also be reached by email via

If you use atomicrex in your research please include the following citation in publications or presentations:

  • A. Stukowski, E. Fransson, M. Mock, and P. Erhart, Atomicrex - a general purpose tool for the construction of atomic interaction models, Modelling Simul. Mater. Sci. Eng. 25, 055003 (2017), doi: 10.1088/1361-651X/aa6ecf