KIM Quarterly Update (October 2024)

31-Oct-2024

Welcome to the final KIM Quarterly Update of 2024! We hope your year has gone well and wish you a pleasant end of the year and holiday season. We would like to inform you of some recent and upcoming developments in OpenKIM and related projects.

Announcements and Upcoming Events

  • A new commentary, From GAP to ACE to MACE by Noam Bernstein, 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.
  • We are pleased to announce that our paper titled Cross-scale covariance for material property prediction (preprint PDF), written in collaboration with the IAP-UQ group at Lawrence Livermore National Laboratory, has been accepted for publication in npj Computational Materials. This work uses a statistical pool of 178 interatomic potentials to explore connections between the microscopic properties automatically computed by the OpenKIM Pipeline and the large-scale property of plastic flow strength. The results have implications for physical understanding of metal plasticity as well as providing guidance for fitting interatomic potentials.
  • ColabFit, the KIM Initiative project that provides open access to curated and standardized first-principles datasets suitable for fitting IPs, has been selected as a spotlight at the AI4Mat-NeurIPS-2024 workshop in December.
  • We are still looking for potential participants in future workshops on interatomic model fitting within the KIM ecosystem (using tools such as KLIFF, libdescriptor, TorchML Model Driver, ColabFit, etc.). If you are interested, please fill out this form.

Ongoing Developments

  • Work continues on the new Crystal Genome testing framework encompassing all known crystal structures. Stay tuned for an announcement on this in the near future.
  • The KIM Developer Platform (KDP) Docker image continues to be updated with new features. The latest release (1.5.0) allows exporting to a Singularity image, which enables running the KDP (and therefore all KIM Tests and Verification Checks) on HPC clusters, many of which support Singularity but not Docker. If you are interested in using this feature on your HPC systems, reach out to us and we'll be glad to help.

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