The development of atomicrex was started in 2011 by Alexander Stukowski (Technische Universität Darmstadt, Germany) and Paul Erhart (Chalmers University of Technology, Gothenburg, Sweden). Notable contributions were made by Markus Mock (Technische Universität Darmstadt, Germany), Staffan Nilsson, Staffan Ankardal, Erik Fransson, and Mattias Ångqvist (Chalmers University of Technology, Gothenburg, Sweden).

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

atomicrex relies on several external libraries that provide crucial functionality:

  • boost
  • libxml2: a library for parsing XML documents
  • muparser: a fast math parser used for generating user defined functions
  • nlopt: a library for nonlinear optimization