open Knowledgebase of Interatomic Models
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| File:Kim-logo.png The OpenKIM logo | |
Type of site | Scientific research support |
|---|---|
| URL | openkim |
| Commercial | No |
| Launched | 2009 |
The Open Knowledgebase of Interatomic Models (OpenKIM) is a cyberinfrastructure funded by the United States National Science Foundation (NSF) focused on improving the reliability and reproducibility of molecular and multiscale 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, and standard integration methods for using interatomic potentials in major simulation codes. OpenKIM is used by various prominent molecular modelling and potential fitting software including LAMMPS [1], ASE [2], DL_POLY [3], GULP [4], and potfit [5]. OpenKIM is also a member of DataCite [6] and provides unique DOIs (Digital object identifier) for all archived content (fitted models, validation tests, etc.) on the site in order to properly document contributions and provide recognition to content contributors.
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 [7] as part of the Materials Genome Initiative [8], where OpenKIM is recognized as an example of such infrastructure alongside projects like The Materials Project [9] and the eXtreme Science and Engineering Discovery Environment (XSEDE) [10].
Notes
OpenKIM is a founding member of the Materials Science Community Forum [11], 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.
The NIST Interatomic Potential Repository (NIST IPR) is a similar project to OpenKIM which also serves as an archive for existing interatomic potentials.
References
- ^ "LAMMPS KIM API documentation".
- ^ "ASE KIM API documentation".
- ^ "DL_POLY KIM API documentation (Sec. 2.10)" (PDF).
- ^ "GULP KIM API documentation".
- ^ "OpenKIM potentials in potfit".
- ^ "DataCite Members".
- ^ "Designing Materials to Revolutionize and Engineer our Future (DMREF)".
- ^ "Materials Genome Initiative".
- ^ "The Materials Project".
- ^ "eXtreme Science and Engineering Discovery Environment (XSEDE)".
- ^ "Materials Science Community Forum".