Welcome to the Knowledgebase of Interatomic Models!

OpenKIM is an interatomic potential repository and an online framework for making molecular simulations reliable, reproducible, and portable. Computer implementations of interatomic models are archived in OpenKIM, verified for coding integrity, and tested by computing their predictions for a variety of material properties. Models conforming to the KIM application programming interface (API) work seamlessly with major simulation codes that have adopted the KIM API standard.

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_005 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
LAMMPS | ASE | DLPOLY | GULP   More examples.


Click on an element to find interatomic models for that species. You can narrow the selection to models that support multiple species after you click.


Content curated on openkim.org comes from trusted sources and is reviewed by the KIM Editor for quality control. Each interatomic potential ("KIM Model") is subjected to a set of Verification Checks to ensure correct implementation and to provide diagnostic information on its performance. The predictions of each potential for a host of material properties are obtained through reliable computational protocols called KIM Tests. All results are conveniently displayed on "Model Pages" accessible through the OpenKIM browse interface. Read more…


Each interatomic potential in openkim.org is associated with a unique KIM ID that identifies the potential and its version. In addition, each potential is issued a DOI that can be cited in publications. Since openkim.org archives the potential implementation (computer code), not just its parameters, this ensures the ability to reproduce results. All citation information is available in convenient form on the potential’s Model Page, and is output by supported simulation codes. Read more…


Interatomic potentials in openkim.org can be used directly with many major molecular simulation packages that conform to the KIM API simply by specifying their KIM IDs in the simulator input script (see code examples at top of page). The KIM infrastructure and library of potentials can be installed from binary through most popular package managers or from source. A potential’s predictions for material properties are accessible programmatically via KIM web queries and from within supported codes. Read more…

Two positions are available for computational research scientists for the ColabFit project, a collaborative infrastructure for the development of state-of-the-art data-driven interatomic potentials with applications to 2D materials science.

For more information see the job posting.


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