Facilitating the development, selection, and use of interatomic potentials (force fileds) through the development of robust tools and critical comparisons

Zachary T. Trautt and Chandler A. Becker (National Institute of Standards and Technology, Gaithersburg, MD, USA)

In the field of interatomic potentials, a researcher is often in the situation of feast or famine. In the first case, there are many interatomic potentials available for what is nominally the same material, and a user must somehow select one. In the second case, there may be only a few options, none of which is necessarily good enough for the intended application.

We will discuss our efforts to help users select and evaluate interatomic potentials through the development of property calculation methods and their application to the interatomic potentials available through the NIST Interatomic Potentials Repository. These methods are implemented as Python scripts and IPython notebooks in order to facilitate reproducibility and increased scientific openness. Additionally, we will discuss our efforts to compile and use critically assessed reference data for robust comparisons and decision-making.