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Open Knowledgebase of Interatomic Models (OpenKIM)
Type of site
Scientific research support
URLopenkim.org
CommercialNo
Launched2009

The Open Knowledgebase of Interatomic Models (OpenKIM).[1] is a cyberinfrastructure funded by the United States National Science Foundation (NSF) focused on improving the reliability and reproducibility of molecular and multi-scale simulations in computational materials science. It includes a repository of interatomic potentials that are exhaustively tested, tools to help select among existing potentials and develop new ones, extensive metadata on potentials and their developers, and standard integration methods[2] for using interatomic potentials in major simulation codes. OpenKIM is used by various prominent molecular modelling and potential fitting software including LAMMPS[3], ASE, DL_POLY, GULP, and potfit. OpenKIM is a member of DataCite[4] and provides unique DOIs (Digital object identifier) for all archived content on the site (fitted models, validation tests, etc.) in order to properly document and provide recognition to content contributors. OpenKIM is also an eXtreme Science and Engineering Discovery Environment (XSEDE) Science Gateway[5], and all content on openkim.org is available under open source licenses in support of the open science initiative.

Motivation

Reliability, reproducibility, and accessibility are foundational to the success of science; in computational materials science these can be achieved through documentation of simulation setup, model parameters, and software version/settings information. The NSF actively supports the development of software and cyberinfrastructure that enable the documentation and distribution of this type of critical data or promote open and accessible science as part of the national Materials Genome Initiative (MGI). In solicitations related to the MGI[6], researchers are encouraged to "leverage existing cyberinfrastructures wherever appropriate and possible," including OpenKIM, The Materials Project[7] and XSEDE[8]

Usage

Software integration

OpenKIM provides tools and APIs for accessing the models and calculations stored in the OpenKIM repository in a programmatic manner. A number of packages use these tools in order to streamline the process of developing new models [9], automate calculations of material properties [10], and develop educational tools for materials simulations[11].

Improve reproducibility

Notes

OpenKIM is a founding member of the Materials Science Community Forum[12], a community-led effort to promote open communication and collaboration in computational materials science and to support users of many of the main scientific software packages used in the field.

Interatomic potentials parameterizations are also available at the NIST Interatomic Potential Repository (NIST IPR).

References

  1. ^ Tadmor, E.B.; Elliott, R.S.; Sethna, J.P.; Miller, R.E.; Becker, C.A. (2011). "The Potential of Atomistic Simulations and the Knowledgebase of Interatomic Models". JOM. 63 (17): 17. Bibcode:2011JOM....63g..17T. doi:10.1007/s11837-011-0102-6. S2CID 137499012.
  2. ^ "Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API)". 2011. doi:10.25950/ff8f563a. {{cite journal}}: Cite journal requires |journal= (help); Unknown parameter |authors= ignored (help)
  3. ^ Thompson, Aidan (February 2022). "LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales". Elsevier Computer Physics Communications. 271 (108171). doi:10.1016/j.cpc.2021.108171.
  4. ^ "DataCite Members".
  5. ^ "XSEDE Science Gateways".
  6. ^ "Designing Materials to Revolutionize and Engineer our Future (DMREF)".
  7. ^ "The Materials Project".
  8. ^ "eXtreme Science and Engineering Discovery Environment (XSEDE)".
  9. ^ Wen, Mingjian (March 2022). "KLIFF: A framework to develop physics-based and machine learning interatomic potentials". Computer Physics Communications. 272 (108218). doi:10.1016/j.cpc.2021.108218.
  10. ^ Karls, Daniel (July 2020). "The OpenKIM processing pipeline: A cloud-based automatic material property computation engine". Journal of Chemical Physics. 153 (064104). doi:10.1063/5.0014267.
  11. ^ Reeve, Samuel (July 2019). "Online simulation powered learning modules for materials science". MRS Advances. 4 (50): 2727–2742. doi:10.1557/adv.2019.287.
  12. ^ "Materials Science Community Forum".
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