Jekyll2026-09-10T17:27:30-05:00https://openkim.org/news.xmlOpenKIM - The Knowledgebase of Interatomic Models | NewsOpenKIM is an online suite of open source tools for molecular simulation of materials. These tools help to make molecular simulation more accessible and more reliable. Within OpenKIM, you will find an online resource for standardized testing and long-term warehousing of interatomic models and data, and an application programming interface (API) standard for coupling atomistic simulation codes and interatomic potential subroutines.OpenKIMsupport@openkim.orghttps://openkim.orgA paper describing an information-matching approach to designing interatomic potentials for specific properties has been published2026-08-29T00:00:00-05:002026-08-29T00:00:00-05:00https://openkim.org/news/2026-08-29A collaborative paper between the OpenKIM team and the Lawrence Livermore National Laboratory has been published in Journal of Materials Science: Materials Theory. Titled "Inverse design of bespoke interatomic potentials via active learning by information-matching", this paper synthesizes several methods previously co-developed by the OpenKIM team and applies them to a case study of fitting IPs to reproduce the plastic strength of tantalum. Specifically, the information-matching approach (see announcement here) is combined with the known covariance between small-scale properties and strength (see announcement here) to guide data selection during fitting. The IP fitting workflow is enabled by the KLIFF fitting framework and the KIM API.

]]>OpenKIMsupport@openkim.orghttps://openkim.orgKIM Quarterly Update (July 2026)2026-07-31T00:00:00-05:002026-07-31T00:00:00-05:00https://openkim.org/news/2026-07-31Welcome 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

]]>OpenKIMsupport@openkim.orghttps://openkim.orgNew Crystal Genome Test Driver for heat capacity and thermal expansion coefficient tensor under NPT conditions now available2026-07-31T00:00:00-05:002026-07-31T00:00:00-05:00https://openkim.org/news/2A new Test Driver for computing the constant-pressure heat capacity and the tensor of linear thermal expansion coefficients of an arbitrary crystal at a specified temperature and pressure is now available in OpenKIM (DOI: 10.25950/4aadad8e). As with all XtalG Test Drivers, it is also available as a standalone Python class, in this case HeatCapacityThermalExpansionCrystalNPT, as part of the kimvv Python package. Results will become available on the material pages accessible through the "Search for Material" interface on openkim.org as they are computed. If you wish to request specific calculations to be prioritized, use the "Run Request" system (See the announcement here). It may take several days from this announcement for the run request tables to be populated for this Test Driver.

]]>OpenKIMsupport@openkim.orghttps://openkim.orgNew Crystal Genome Test Driver for Gibbs free energy now available2026-07-25T00:00:00-05:002026-07-25T00:00:00-05:00https://openkim.org/news/2026-07-25A new Test Driver for computing the Gibbs free energy of an arbitrary crystal at a specified temperature and pressure is now available in OpenKIM (DOI: 10.25950/bb22c884). By comparing the results for different phases of the same chemical system (i.e. different Tests associated with this Test Driver), finite temperature and pressure phase stability can be determined. As part of the Crystal Genome (XtalG) framework, results will become available on the material pages accessible through the "Search for Material" interface on openkim.org as they are computed. However, because of the computational cost of each calculation, we expect a large backlog. To address this, we have developed a "Run Request" system that allows users to prioritize specific calculations that are of intetest to them. See the announcement here. As with all XtalG Test Drivers, it is also available as a standalone Python class, in this case GibbsFreeEnergyCrystal, as part of the kimvv Python package.

]]>OpenKIMsupport@openkim.orghttps://openkim.orgAnnouncing OpenKIM Run Requests2026-07-25T00:00:00-05:002026-07-25T00:00:00-05:00https://openkim.org/news/2As our Crystal Genome (XtalG) framework for computing material properties for arbitrary crystals matures, we are building up an ever-growing backlog of computations. This is especially true due to an increasing number of state-of-the-art machine learning interatomic potentials (MLIPs) in openkim.org, and the recent release of computationally expensive finite temperature property calculations. Our new "Run Request" feature allows you the user to request a property to be prioritized in the computation queue so that you can get results as soon as possible.

To use "Run Request", choose a chemical composition on openkim.org/material-search, or on the openkim.org front page using the "Search for Material" button. This will display a table of all crystal structures available for that composition. Use the "View Results" button to navigate to the material of your choice. On this page, choose from one of the compatible interatomic potentials to load all results already computed. At the bottom of the page, you will find the interface to request calculations that have not been computed yet.

]]>OpenKIMsupport@openkim.orghttps://openkim.orgNew Verification Check for KIM Portable Models released2026-05-01T00:00:00-05:002026-05-01T00:00:00-05:00https://openkim.org/news/2026-05-01A new Verification Check (DOI: 10.25950/9f569a3b) for KIM Portable models has been developed by Navaneeth Mohan. It tests that the optional reporting of the derivatives of the energy w.r.t. individual interatomic distances is correctly implemented. This feature is used by codes such as MDStressLab for computing stress fields within an atomistic configuration. As with all other Verification Checks, this will run with all compatible models in OpenKIM, ensuring their correctness.

]]>OpenKIMsupport@openkim.orghttps://openkim.orgTwo new Verification Checks for KIM Portable Models released2026-04-30T00:00:00-05:002026-04-30T00:00:00-05:00https://openkim.org/news/2026-04-30The OpenKIM collection of Verification Checks continues to expand with two recent additions that test that KIM Portable Models are correctly implemented as defined by the KIM API standard. The first (DOI: 10.25950/a3257e53), developed by Chloe Zeller and Navaneeth Mohan, tests that the energy of contributing and non-contributing atoms is treated correctly. The second (DOI:10.25950/d5eaa728), developed by Navaneeth Mohan, tests that the partial forces are correct for a configuration containing both contributing and non-contributing atoms. These, and all other Verification Checks, continuously run with all compatible models, ensuring the correctness of models available in OpenKIM.

]]>OpenKIMsupport@openkim.orghttps://openkim.orgKIM Quarterly Update (April 2026)2026-04-30T00:00:00-05:002026-04-30T00:00:00-05:00https://openkim.org/news/2Welcome to the second KIM Quarterly Update for 2026! We hope you are having a pleasant and productive year. Here are the exciting developments that have occurred in OpenKIM in the past three months.

Announcements

  • A new polynomial machine learning potential (PolyMLP) model driver is now available in OpenKIM (DOI: 10.25950/948ad72c), accompanied by 837 parametrizations for 167 material systems, developed by Dr. Atsuto Seko (Kyoto University). See the announcement here.
  • The OpenKIM collection of Verification Checks continues to expand, further ensuring that OpenKIM models are correctly implemented. Two new Verification Checks have been released to test KIM Portable Models. See the announcement here.
  • The KIM API has been updated to 2.4.2 with bug fixes, improved debug logging, and retries for failed downloads. See the announcement here.
  • An information-matching approach to optimal experimental design and active learning, a collaborative paper between the OpenKIM team and several other organizations has been published in Applied Physics Letters. See the announcement here.
  • Two new commentaries, Path sampling for rare events boosted by machine learning by Porhouy Minh and Sapna Sarupria, and Event-Chain Monte Carlo: The global-balance breakthrough by E.A.J.F. (Frank) Peters, 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.
  • The Software and Projects Using KIM page has been updated with new projects and a list of review and research papers to better reflect the profound impact OpenKIM has had on the computational materials science community. Contact us with additional projects and papers to add.
  • Raw MongoDB queries are the most flexible way to query OpenKIM content, and at this time are the only way to query material properties computed for over 32,000 crystals under the Crystal Genome (XtalG) framework. To help users navigate Mongo queries, we have added a guide .

Ongoing Developments

  • Additional Crystal Genome (XtalG) Test Drivers are in active development, including phonons and finite temperature properties such as Gibbs free energy, heat capacity, and anisotropic thermal expansion coefficients.

How to stay up-to-date

]]>OpenKIMsupport@openkim.orghttps://openkim.orgNew PolyMLP Driver with various parameterizations now available2026-03-18T00:00:00-05:002026-03-18T00:00:00-05:00https://openkim.org/news/2026-03-18A new polynomial machine learning potential (PolyMLP) model driver with various parameterizations is now available in OpenKIM (DOI: 10.25950/948ad72c). Accompanying the driver are 837 parametrizations for 167 material systems imported from the PolyMLP Repository developed by Dr. Atsuto Seko (Kyoto University). Each material system except CuAgAu has several parametrizations which all lay on a Pareto front of computational time and RMS accuracy. For information regarding the different models available, as well as to see which one is recommended as the best trade-off between speed and accuracy, see the "disclaimer" metadata field of any model for the system you're interested in.

]]>OpenKIMsupport@openkim.orghttps://openkim.orgkim-api-2.4.2 released: Bug fixes, retries and improved logs2026-03-06T00:00:00-06:002026-03-06T00:00:00-06:00https://openkim.org/news/2026-03-06This release adds logging of paths to the API and model libraries to facilitate debugging installation issues, for example in cases where two instances of the API are installed. The kim-api-collections-management utility will now attempt to download items several times before failing due to web errors. Finally, two bugs relating to the new base64-encode method of encoding model parameters were fixed: one that corrupted parameter files on ARM64 only, and one that corrupted citation info printed in LAMMPS on all platforms. See the NEWS file for a more complete summary of changes.

For installation instructions, see the Obtaining KIM Models page.

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