OpenKIM
OpenKIM is a curated repository of conventional and machine learning interatomic potentials for atomistic simulations that are compatible with many major codes through a simple plug-and-play API. Each potential is verified for coding integrity and benchmarked against a variety of material properties based on OpenKIM Crystal Genome (XtalG) technology, empowering users to discover and use the best potentials for their research.
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OpenKIM is funded by the NSF.
OpenKIM is a curated repository of conventional and machine learning interatomic potentials for atomistic simulations that are compatible with many major codes through a simple plug-and-play API. Each potential is verified for coding integrity and benchmarked against a variety of material properties based on OpenKIM Crystal Genome (XtalG) technology, empowering users to discover and use the best potentials for their research.
OpenKIM is funded by the NSF.
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18-Feb-2026
A paper demonstrating a new approach to data selection during active learning of interatomic potentials has been published
A multidisciplinary paper demonstrating several applications of information-matching for experimental design and active learning (AL) was published in APL. One of the case studies was an AL loop leveraging KLIFF and other KIM infrastructure to train an interatomic potential.
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31-Jan-2026
KIM Quarterly Update (January 2026)
The KIM Quarterly Update for January 2026 has been published with announcements and ongoing developments.
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31-Jan-2026
New Crystal Genome Test Driver for vacancies now available
A new Test Driver for computing monovacancies in arbitrary crystals is now available in OpenKIM.
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31-Jan-2026
MACE-MP-0a medium now available in OpenKIM
The MACE-MP-0a medium universal foundation model has been made available as a KIM Portable Model.
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30-Jan-2026
New GEAM Driver with a various parameterizations now available
A new generalized embedded-atom method (GEAM) model driver with various parameterizations for different material systems is now available in OpenKIM.
- Model Drivers 39
- Models 686
- Test Drivers 26
- Tests 99,839
- Reference Material Properties 135,220
- Verification Checks 11
Please cite the KIM Project and content obtained from this site if you use it in published work.
# Define KIM model and get Si diamond lattice parameter for this potential
kim init SW_StillingerWeber_1985_Si__MO_405512056662_006 metal
kim query a0 get_lattice_constant_cubic crystal=["diamond"] species=["Si"] units=["angstrom"]
# Setup diamond crystal
boundary p p p
lattice diamond ${a0}
region simbox block 0 1 0 1 0 1 units lattice
create_box 1 simbox
create_atoms 1 box
mass 1 28.0855
# Define atom type to species mapping
kim interactions Si
# Compute energy
run 0
