The potential of atomistic simulations and the knowledgebase of interatomic models

E. B. Tadmor, R. S. Elliott, J. P. Sethna, R. E. Miller, C. A. Becker

Research output: Contribution to journalComment/debatepeer-review

75 Scopus citations
Original languageEnglish (US)
Pages (from-to)17
Number of pages1
JournalJOM
Volume63
Issue number7
DOIs
StatePublished - Jul 2011

Bibliographical note

Funding Information:
These limitations are being ad dressed by a four-year project initiated in October 2009 as part of the National Science Foundation Cyber-Enabled Discovery and Innovation program, led by the authors of this article, called the Knowledgebase of Interatomic Models (KIM). The project consists of two stages, each of which would constitute a significant contribution to atomistic computational materials science. In the first stage, an open-source online infrastructure consisting of a web por- tal, repository, and processing pipeline is being developed at http://openKIM .org. The repository will contain interatomic models, simulation codes that test the predictions of these models (referred to as “tests” for short), and reference data obtained from first principles calculations and experiments. Users will be able to freely upload and download models and tests and to search the content of the site. When a new model is uploaded, a processing pipeline will automatically couple it with all tests already stored in the repository, generating new predictions that will be stored in the repository. Similarly new tests will be coupled with all models on the site to generate new predictions. In this way a great deal of information on the accuracy of interatomic models will be gathered over time. Development of the infrastructure described above will also involve the establishment, in collaboration with the National Institute of Standards and Technology and the research community, of terminology dictionaries, testing/benchmarking procedures, and application programming interface (API) standards for atomistic simulations. In particular, the KIM API will allow any interatomic model to work seamlessly with any atomistic simulation code.

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