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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 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.

At the moment, we are no longer actively developing :program:`atomicrex`. You can of course still use :program:`atomicrex` as well as modify and extend the source code to fit your needs.

The source code of atomicrex is hosted on gitlab. 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