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
Contents¶
- Installation
- Overview
- General usage
- Optimization algorithms
- Potentials
- Structures
- Properties
- Examples
- Embedded atom method (EAM) potential with user defined functions
- Modified embedded atom method (MEAM) potential with user defined functions
- Stillinger-Weber (SW) potential with user defined functions
- Fitting a pair potential with a user defined function
- Fitting a simple embedded atom method (EAM) potential for Al
- Fitting an analytic bond-order potential (ABOP)
- Fitting using the Spa minimizer
- Fitting using a minimizer from the NLopt library
- Computing a derived property using a point defect structure
- Relaxation of a user defined structure
- Using deformations with user defined structures
- Elastic properties of copper
- Elastic properties of gallium nitride
- Clamped and relaxed ion elastic constants
- Python interface
- Advanced topics
- Supporting scripts
- How to contribute
- Credits
- Bibliography
- Index