OpenKIM: 600+ interatomic models and associated tools for your LAMMPS simulations

OpenKIM is a cyberinfrastructure for making classical molecular simulations of materials reliable, reproducible, and accessible. At its core is openkim.org, a curated repository of interatomic potentials which are automatically tested for coding integrity and their predictions of material properties. Each of these models can be seamlessly deployed in compatible simulation codes using the KIM API, including LAMMPS. This breakout session will build on the introduction to OpenKIM presented earlier in the workshop.

Participants will join in a tour of the OpenKIM website and hands-on example simulations. In addition to core features, the session will demonstrate newly developed tools for model selection, the new Crystal Genome testing framework covering all known crystals, and new support for machine learning interatomic potentials including GAP and a variety of PyTorch models. A preview of upcoming LAMMPS-specific support for archiving bonded force fields will also be shown.

The demonstration will be given using the public OpenKIM Binder sandbox, available on openkim.org.