OpenKIM for the LAMMPS User

The Open Knowledgebase of Interatomic Models (OpenKIM) offers the LAMMPS user a large tested repository of interatomic potentials (IP). Use of OpenKIM IPs is integrated within LAMMPS through the kim command with a rich set of features including queries to retrieve the IP’s predictions from openkim.org, ability to change IP parameters, automatic unit conversion, and support for workflows such as looping over all IPs that support a certain species combination. Citation information for any used OpenKIM IPs is automatically included in the LAMMPS output file and in the LAMMPS log file in BibTex format. Each IP archived in OpenKIM has a dedicated page with detailed information on the IP and its developers, as well as information on its usage in the literature obtained through a machine learning process in collaboration with the Semantic Scholar project. OpenKIM functionality will be described in this talk, and in a tutorial on Day 4 (Friday) of the workshop.