KIM Quarterly Update (April 2024)

30-Apr-2024

Welcome to the second KIM Quarterly Update of 2024! 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.

Recent Developments

• We are proud to announce the release of the TorchML model driver on openkim.org, which allows ANY machine-learning interatomic potential written in TorchScript to support the KIM API. See the README for more information.
  • A NequIP model using the model driver has been published on openkim.org as well: https://openkim.org/id/TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000
  • For descriptor-based models, we have developed Libdescriptor, a high performance descriptor library: https://github.com/openkim/libdescriptor
• We have co-authored a paper titled Type Label Framework for Bonded Force Fields in LAMMPS in a special computational issue of Journal of Physical Chemistry B. Among other aspects, this paper describes the initial steps OpenKIM has taken to archive and test bonded force fields. In the future, we hope to become a bridge between the traditionally siloed materials science and soft matter communities, and the different types of models they use.
• Several new commentaries have been published in KIM REVIEW, our journal containing commentaries and discussion on seminal papers in molecular simulation. The articles are published at https://kimreview.org/ and readers are encouraged to discuss the published commentaries at https://matsci.org/kimreview/.
  • ParSplice: strong exa-scaling of molecular dynamics by Thomas Swinburne
  • Ultra-sensitive binding response: Superselectivity and the role of combinatorial entropy in binding by Stefano Angioletti-Uberti and Tine Curk
  • Boltzmann Generators and the New Frontier of Computational Sampling in Many-Body Systems by Alessandro Coretti, Sebastian Falkner, Jan Weinreich, Christoph Dellago, and O. Anatole von Lilienfeld
  • Present and future of atomistic simulations of dislocation plasticity by Francesco Maresca and Erik van der Giessen

Upcoming Events

• OpenKIM and ColabFit will be giving a short course titled "Training and Deploying Physics-Based and Machine Learning Interatomic Potentials for Advanced Materials Applications" at the 2024 World Congress on Computational Mechanics (WCCM). The Congress is taking place in Vancouver, BC on July 21-26. A description can be found here: https://www.wccm2024.org/W24-11. You can register for the short course alongside your conference registration, see https://www.wccm2024.org/fees.

Coming Soon

• We are continuing to develop Crystal Genome, an upgrade to the KIM Property Testing Framework that will cover ALL known crystal structures, categorized using the AFLOW prototype label (https://aflow.org/). We recently held a hackathon for this purpose and expect several developments to be finished soon:
  • Tests for bulk properties of nearly 2000 unique materials, including crystal structure, elastic constants, and thermal properties such as heat capacity and tensor coefficients of thermal expansion.
  • A re-work of openkim.org to facilitate navigating and visualizing test results for this abundance of crystal structures
• We are developing KUSP: KIM Utility for Serving Potentials: https://github.com/openkim/kusp. It is a KIM API-compliant Python server-client wrapper for arbitrary interatomic potentials. With this prototyping tool, potentials can be run with OpenKIM tests and verification checks without the complexity of writing KIM API-compliant C, C++, or Fortran code.

How to stay up-to-date

• OpenKIM is a KIM Initiative project. For more information on related projects, see https://kim-initiative.org/ or follow our LinkedIn page at https://www.linkedin.com/company/kim-initiative/.
• E-mail updates will be sent quarterly. For more regular news updates, see https://openkim.org/news/, which also has an RSS/Atom link for you to subscribe!
• OpenKIM is a founding member of the matsci.org discussion forum. For questions regarding OpenKIM usage, visit our forum at https://matsci.org/openkim/.
• We always welcome input. For contact information see https://openkim.org/contact/.