OpenKIM · Knowledgebase of Interatomic Models · Interatomic Potentials and Force Fields

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Interatomic Potentials and Analytics for Molecular Simulation

Established 2009

Welcome to the Open Knowledgebase of Interatomic Models!

OpenKIM is a curated repository of interatomic potentials and analytics for making classical molecular simulations of materials reliable, reproducible, and accessible. Content on OpenKIM is open source and freely available. Read more

NSF logo OpenKIM is funded by the NSF.

Welcome to the Open Knowledgebase of Interatomic Models!

NSF logo OpenKIM is funded by the NSF.

Image of a twisted graphene bilayer generated by Moon-ki Choi, University of Minnesota

1. Install the OpenKIM Library of interatomic potentials (just once). 2. Write simulation input script with a potential selected by user on openkim.org. 3. Run simulation using KIM potential and potential-specific material property queries.

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

A spectral neighbor analysis potential for Mo - Chi Chen (2019)
units               ev
molecular           types    1
Molybdenum
nummols             128
atoms               1
Mo                  95.94    0.0   1
finish
kim_init            SNAP_ChenDengTran_2017_Mo__MO_698578166685_000
kim_interactions    Mo
close

grad conv
cell
5.244 5.244 5.244 90 90 90
frac
Ar   0.0  0.0  0.0
Ar   0.0  0.5  0.5
Ar   0.5  0.0  0.5
Ar   0.5  0.5  0.0

kim_model
LJ_Shifted_Bernardes_1958HighCutoff_Ar__MO_242741380554_004

dump every kim1.res

LAMMPS | ASE | DLPOLY | GULP More examples. NEW: Binder sandbox

Contribute a Model

Models

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.

Reliability

Content curated on OpenKIM 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…

Reproducibility

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…

Accessibility

Interatomic potentials in openkim.org are freely available and 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 RESTful KIM web queries and from within supported codes. Read more…

News

31-Oct-2024
KIM Quarterly Update (October 2024)
The KIM Quarterly Update for October 2024 has been published with announcements, ongoing developments, and upcoming events.
31-Jul-2024
KIM Quarterly Update (July 2024)
The KIM Quarterly Update for July 2024 has been published with announcements, ongoing developments, and upcoming events.
30-Jan-2024
KIM Quarterly Update (January 2024)
The KIM Quarterly Update for January 2024 has been published with highlights of recent developments, upcoming events, and planned next steps.
29-Jan-2024
kim-api package on conda-forge updated to allow installation of invididual models
The kim-api package on conda-forge has been updated to allow the included kim-api-collections-management utility to automatically download and install any model archived on openkim.org, as well as local models. With the addition of this missing functionality, conda-forge is now the recommended method for obtaining pre-built KIM API binaries.
04-Jan-2024
Materials modelling community and specifically OpenKIM lauded as a champion for reproducible and reusable science
Prof. Aron Walsh's article "Open computational materials science", published as a feature in Nature Materials, reports on our community's successful efforts to make our research reproducible and reusable. OpenKIM is listed as one of the exemplar projects enabling these efforts.

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