31-Jul-2026
Welcome to the mid-year KIM Quarterly Update for 2026! We hope your year has been going well so far. We would like to inform you of some recent and upcoming developments in OpenKIM and related projects.
Announcements
- As our Crystal Genome (XtalG) framework matures, we are building up a backlog of calculations due to the diversity of available crystal structures and calculations (including expensive finite temperature Test Drivers), and the addition of state-of-the-art MLIPs to OpenKIM. We have developed a system to allow users to request calculations to be prioritized. See the announcement here.
- Two new XtalG Test Drivers have been published for computing finite-temperature properties of arbitrary crystals. One computes the Gibbs free energy, while the other computes the constant pressure heat capacity and the tensor of linear thermal expansion coefficients. See the announcements here and here.
- These Test Drivers, and all other XtalG test drivers, are available as standalone Python classes in the kimvv package for users to run using their own models outside of OpenKIM infrastructure.
- A Verification Check confirming that models' optional reporting of the derivatives of the energy with respect to individual interatomic distances is correctly implemented has been added to OpenKIM. See the announcement here.
- Two new commentaries, Ice in a tube: new phases of water at the nanoscale and a solid–liquid critical point by Erik E. Santiso, and Large language models as priors for low-data chemical and materials discovery by Kevin Maik Jablonka and Adrian Mirza, have 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 Crystal Genome (XtalG) framework is in active development. Upcoming improvements include a Test Driver for phonons in arbitrary crystals, Reference Data for properties such as Elastic Constants to allow comparison with IP results, and new visualization and informatics tools such as a temperature-dependent thermodynamic convex hull explorer.
- The Software and Projects Using KIM page is regularly updated to reflect the profound impact OpenKIM has had on the computational materials science community. Contact us with additional projects and papers to add.
How to stay up-to-date