Hands-on with Crystal Genome -- evaluating material properties of arbitrary crystals with OpenKIM- and user-provided interatomic potentials

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. All content and calculation results are available on OpenKIM.org through a web interface and a publicly accessible MongoDB.

The components of OpenKIM relating to evaluation of material properties have been undergoing a major rework in the past several years. Titled “Crystal Genome”, this effort aims to generalize the OpenKIM infrastructure to arbitrary crystals. This includes the computational protocols for evaluating material properties and the web interface for viewing those predictions for archived potentials. Additionally, we are ensuring that each new computational protocol developed under Crystal Genome is available for users to run on their own resources and using their own interatomic potentials through the “kimvv” Python package.

This breakout hour will be broken into three components:

1. Short intro to Crystal Genome and crystallography essentials
2. Exploration of the new crystallography-based OpenKIM Web UI
3. A demo of the “kimvv” Python package

Additional info

Users who wish to follow along with the demo in part 3 will need access to the “kimvv” Python package. The recommended way is to use the KIM Developer Platform Docker image:

https://github.com/openkim/developer-platform?tab=readme-ov-file#kim-developer-platform

Alternatively, users can use the web-based OpenKIM Binder, which is an instance of the above Docker image. As a free public service, availability and stability are not guaranteed:

https://mybinder.org/v2/gh/openkim/openkim-demo/HEAD?labpath=openkim-demo/index.jupyterlab-workspace

Users who wish to install the “kimvv” Python package independently can do so using “pip install kimvv”, however they must first satisfy some requirements for non-Python software. An installation guide for “kim-tools”, the Python backend used by Crystal Genome, including prerequisites, can be found here:

https://kim-tools.readthedocs.io/en/stable/index.html#standalone-installation