31-Oct-2025
Welcome to the final KIM Quarterly Update for 2025! We hope your year has gone well and wish you a pleasant end of the year and holiday season. We have some exciting announcements regarding OpenKIM and related projects.
Announcements
- The openkim.org front page has been redesigned to accommodate the ever-growing number of calculation results available for complex, multi-species crystals as part of the Crystal Genome framework. The streamlined interface allows users to navigate results for thousands of different materials using the new "Search for Predictions" button. All previous information and functionality is still present through the top menu bar and the content tabs below the new search bar.
- The new Test Driver for computing crystal structure as a function of hydrostatic pressure for arbitrary crystals has been published. Unlike typical isotropic scans of potential energy vs. lattice constant, this Test Driver scans over a pressure range and reports resulting anisotropic changes in the lattice parameters, as well as internal degrees of freedom. As with all new OpenKIM test drivers developed under the Crystal Genome framework, it is available for use with custom potentials (ASE calculators or KIM API-compliant models) through the kimvv Python package.
- A video of a tutorial introducing Crystal Genome, the new OpenKIM front page, and the kimvv package is available here, recorded as part of the 2025 LAMMPS Workshop and Symposium.
- Julia bindings for the KIM API have been released as KIM_API.jl. This package complements the KIM ecosystem’s cross-language support, making the KIM API Portable Models usable seamlessly from Fortran, C, C++, Python, and now Julia. Examples for usage with the Molly.jl simulator, as well as low-level use, can be found here. Full documentation available here.
- We are pleased to announce the public release of the Orchestrator Python framework for building, training, and analyzing interatomic potentials and running MD simulations. This software was developed as part of a Laboratory Directed Research and Development (LDRD) Strategic Initiative at Lawrence Livermore National Lab in collaboration with the OpenKIM and Colabfit teams.
Ongoing Developments
- Additional Crystal Genome Test Drivers are in active development, including vacancy formation energy, phonons, and finite temperature properties such as Gibbs free energy, heat capacity, and anisotropic thermal expansion coefficients.
How to stay up-to-date