OpenKIM and the future of force fields: Citability, portability and transferability

Ellad B. Tadmor, University of Minnesota, Minneapolis, MN, USA

Atomistic simulations using empirical force fields play a key role in realistic scientific and industrial applications. This talk describes a US NSF-funded effort to develop an open-source online tool for promoting the use and reliability of interatomic models (force fields). The Open Knowledgebase of Interatomic Models (OpenKIM) (https://openkim.org) allows users to compare model predictions with reference data, to generate new predictions by uploading simulation test codes, and to download models conforming to an application programming interface (API) standard that has been developed in collaboration with the atomistic simulation community. Interatomic models are archived in OpenKIM with permanent citable IDs making it possible for others to reproduce published work. Models downloaded from OpenKIM can be seamlessly used with any of a growing number of major simulation codes that support the KIM API. An overview will be given of the OpenKIM project and its main components which include the KIM API, the KIM data structure for representing arbitrary material properties, the KIM processing pipeline, the KIM visualization framework, and "RATE", a method for gauging model transferability.