The OpenKIM testing framework for interatomic potentials

Ellad B. Tadmor, Ryan S. Elliott

Department of Aerospace Engineering and Mechanics, University of Minnesota

Atomistic simulations using empirical interatomic potentials play a key role in realistic scientific and industrial applications. The Open Knowledgebase of Interatomic Models project ( includes an automated user-extendable framework for testing the predictions of potentials for a host of material properties. Visualization tools have been developed to compare potential predictions to help select the most appropriate one for a given application. The potentials in OpenKIM conform to the KIM application programming interface, which means that they can be seamlessly used with several major molecular simulation codes that support the KIM standard including LAMMPS. This talk will describe the OpenKIM project and how the testing framework can assist materials researchers.