31-Jul-2024
Welcome to the mid-year KIM Quarterly Update of 2024! We hope your summer is going well. We would like to inform you of some recent and upcoming developments in OpenKIM and related projects.
Announcements and Upcoming Events
- As various aspects of the KIM Initiative relating to fitting interatomic potentials (KLIFF, libdescriptor, TorchML Model Driver, ColabFit, etc.) continue to mature, we are planning to hold one or more workshops on potential fitting. If you are interested, please fill out this form .
- KIM REVIEW, our journal containing commentaries and discussion on seminal papers in molecular simulation, is seeking nominations of papers for future review. Several new commentaries are upcoming:
- Commentary on K. Koga et al., 'Formation of ordered ice nanotubes inside carbon nanotubes', Nature, 412:802—805 (2001)
- Commentary on H. Jung et al., 'Machine-guided path sampling to discover mechanisms of molecular self-organization', Nat. Comput. Sci., 3:334—345 (2023)
- Commentary on A. P. Bartok et al., 'Gaussian approximation potentials: The accuracy of quantum mechanics, without the electrons', Phys. Rev. Lett., 104:136403 (2010)
Ongoing Developments
- We are continuing to make progress on Crystal Genome, a rework of the KIM Property Testing Framework for arbitrary crystal structures, as well as related updates to the KIM infrastructure (such as the website).
- We have published the Test Driver and first batch of Tests for elastic constants of crystals of various symmetries, and results will be available soon.
- Test Drivers for vacancy formation, finite-temperature crystal structure, thermal expansion tensor, heat capacity, and Gibbs free energy are nearing completion.
- New versions of the KIM Developer Platform (KDP) are regularly released to support the latest OpenKIM features. The latest release (1.4.2) supports the new OpenKIM properties for elastic constants of arbitrary crystals and includes the in-development kim-tools package which facilitates development of Crystal Genome tests.
- The KIM Binder Sandbox is kept up to date with the KDP and contains a growing number of tutorials on using OpenKIM.
- KUSP – the KIM Utility for Serving Potentials is nearing release. It is a server-client prototyping tool through which potentials can be made KIM API-compliant without the complexity of writing KIM API-compliant code in C, C++ or Fortran. Examples are available, including one for the popular NequIP model. A workshop paper describing KUSP has been accepted for the AI4Mat-Vienna 2024 workshop.
How to stay up-to-date