Lucas Hale
lucas.hale at

Comparing Property Predictions Across Interatomic Potentials

Predictions obtained from classical molecular dynamics are strongly dependent on the interatomic models used. This proves troublesome for chemical systems with a plethora of potentials as it is often not clear which, if any, are best suited for a particular research investigation. The NIST Interatomic Potential Repository Project is working to address this by providing calculated properties on our website allowing for quick and easy comparisons and searches across the different available interatomic models. In performing this work, various powerful tools are being created that allow for iterating seamlessly over multiple potentials, and assist in properly handling and collecting the resulting data. All of the calculation methods will be made freely available both as instructional demonstrations in IPython Notebooks and as fully formed Python modules and scripts.