Various tools have been developed as part of the Interatomic Potential Repository project. These tools are related to the computation of materials properties associated with the hosted interatomic potentials. This page provides short descriptions of the tools and links to the code and more complete documentation.
Download from GitHub: https://github.com/usnistgov/iprPy
The iprPy project is a collection of tools and resources for developing and performing classical atomistic simulations. It was originally created to support basic property calculations for the NIST Interatomic Potential Repository allowing for the different hosted potentials to be evaluated and compared. The robustness of iprPy is such that it can also be used for handling more complex materials analyses for research purposes.
The design principles for iprPy are:
The code and details of the calculations used can be found on the GitHub site.
Download from GitHub: https://github.com/usnistgov/atomman
AtomMan: the Atomistic Manipulation Toolkit is a Python library for interacting with large-scale atomic systems. The focus of the package is to facilitate the rapid design and development of simulations that are fully documented and easily adaptable to new potentials/atomic arrangements/etc. All of the property calculation scripts in iprPy use atomman.