Interatomic Potentials and Analytics for Molecular Simulation
Established 2009
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!

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.

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_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.


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
  • 22-Nov-2022
    KIM Symposium at 2023 Mach Conferences
    OpenKIM wil be hosting a symposium titled "Systems for Fitting, Uncertainty Quantification, Selection and Use of Interatomic Models" at the 2023 Mach Conference to be held in Towson, MD, April 5-7, 2023. Researchers interested in atomistic simulations are invited to submit an abstract and to participate in this exciting event.
  • 01-Aug-2022
    KIM REVIEW launches to discuss key articles in molecular simulation
    KIM REVIEW will publish commentaries on important articles related to classical molecular simulations of hard and soft matter materials and will invite community participation through forum discussion.
  • 17-Mar-2022
    kim-api-2.3.0 released: Re-licensed from CDDL to LGPL-2.1-or-later
    This release includes minor bug fixes and improvements. More significantly, we have re-licensed the package under `LGPL-2.1-or-later` to come in line with our recent policy shift to improve license GPL-compatibility.
  • 01-Dec-2021
    New article on "KLIFF: A framework to develop physics-based and machine learning interatomic potentials" published in Comput. Phys. Comm.
    An article by Mingjian Wen et al. has been published in Computer Physics Communications describing the KIM-based learning-integrated fitting framework (KLIFF). This is an open source Python package for fitting interatomic potentials, which is supported by the KIM project.
  • 19-Aug-2021
    Citation Panels added to all KIM Model Pages
    Each KIM Model page now displays the list of all articles that cite the interatomic potential. A machine learning algorithm is used to determine whether the article citing the potential actually used it in computation or simply provides it as a background reference. A word cloud is generated from the abstracts of the using articles to give a sense of the types of physics modeled with the potential.


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