The OpenKIM Crystal Genome framework: high-throughput and portable evaluation of interatomic potentials for all known crystals

The OpenKIM project has been serving the atomistic simulation community since 2009. The project includes the largest repository of interatomic potentials on the web, an API and package manager for seamless download, installation, and use of these potentials in compatible simulation codes, and a distributed high-throughput computational pipeline that automatically checks each potential for coding integrity and evaluates its predictions of material properties.

This last component – the evaluation of material properties – has been undergoing a major rework in the past several years. Titled “Crystal Genome”, this effort aims to rewrite all OpenKIM property evaluation protocols (“Test Drivers” in OpenKIM parlance) to be compatible with ALL known crystal structures. These new Test Drivers are built with a focus on crystallographic symmetry, and their predictions are organized and reported on openkim.org using the AFLOW Prototype Label – a concise and complete, yet human-readable symmetry-reduced description of crystalline materials. All Crystal Genome Test Drivers are built on a new Python backend that has allowed us to deliver a long-requested feature – the ability for users to run OpenKIM Test Drivers on their own resources using their own models.

This talk will be an overview of Crystal Genome, while Thursday’s breakout session will offer a deeper dive into the crystallographic theory, web interface, and the kimvv Python package for running Crystal Genome Test Drivers on your own resources.