31-Jul-2025
Welcome to the mid-year KIM Quarterly Update for 2025! We hope your year has been going well so far. We would like to inform you of some recent and upcoming developments and events in OpenKIM and related projects.
Announcements and Upcoming Events
- We will be at the 2025 LAMMPS Workshop and Symposium in Albuquerque to introduce Crystal Genome. This is a massive upgrade to our framework for computing materials properties and accessing the results of those computations on our website, generalizing our infrastructure to arbitrary crystals and making our computational protocols available as a Python package. We will be giving a short presentation on August 13th and a one-hour breakout session on August 14th. It will be possible to attend virtually for free through YouTube and Slack (see "Virtual Participation" on the workshop website), so we encourage everyone to attend!
- The Crystal Genome Test Driver for elastic constants of arbitrary crystals has been released. It is a robust, symmetry-aware computational protocol that reports uncertainty and iterates over several methods and step sizes if the default approach fails. As mentioned above, it is available through the kimvv Python package for users to run on their own resources using their own interatomic models.
- A new commentary, The transformative capability of quantum-accurate machine learning interatomic potentials by Alfredo A. Correa and Sebastien Hamel, has been published in KIM REVIEW, our journal containing commentaries and discussion on seminal papers in molecular simulation. Several new commentaries are coming soon. Please visit kimreview.org to see the these upcoming articles and subscribe to KIM REVIEW updates. As always, we are seeking nominations of papers for future review.
Ongoing Developments
- The KIM Developer Platform Docker image and the OpenKIM Binder demo are continuously updated to keep up with developments in OpenKIM infrastructure. The Binder demo is a great place to experiment with the kimvv package with no setup required!
- Additional Crystal Genome Test Drivers are in active development, including vacancy formation energy, pressure-volume curves, phonons, and finite temperature properties such as Gibbs free energy, heat capacity, and anisotropic thermal expansion coefficients.
How to stay up-to-date