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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 multi-scale simulations in computational materials science. It includes a repository of interatomic potentials that are exhaustively tested with user-developed integrity tests, tools to help select among existing potentials and develop new ones, extensive metadata on potentials and their developers, and standard integration methods for using interatomic potentials in major simulation codes. OpenKIM is a member of DataCite 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, and all content on openkim.org is available under open source licenses in support of the open science initiative.
Beginning in the 1990s, researchers have employed machine learning programs to construct interatomic potentials, mapping atomic structures to their potential energies. These potentials are generally referred to as 'machine-learned interatomic potentials' (MLIPs) or simply 'machine learning potentials' (MLPs). Such machine learning potentials promised to fill the gap between density functional theory, a highly-accurate but computationally-intensive simulation program, and empirically derived or intuitively-approximated potentials, which were far computationally lighter but substantially less accurate. Improvements in artificial intelligence technology have served to heighten the accuracy of MLPs while lowering their computational cost, increasing machine learning's role in fitting potentials.
References
- 1 2 3 4 Ackland, Graeme; Sutton, Adrian; Vitek, Vasek (December 2009). "Twenty five years of Finnis–Sinclair potentials". Philosophical Magazine. 89 (34–36): 3111–3116. doi:10.1080/14786430903271005. ISSN 1478-6435.
- ↑ "Interatomic Forces in Simple Metals | WorldCat.org". search.worldcat.org. Retrieved 2024-09-12.
- 1 2 "Prof Mike Finnis - Inaugural Lecture".
- 1 2 "Mike Finnis nominated Fellow of the Royal Society | School of Mathematics and Physics | Queen's University Belfast". www.qub.ac.uk. 2019-09-17. Retrieved 2024-09-12.
- ↑ "Chair in Materials Theory and Simulation". profiles.imperial.ac.uk. Retrieved 2024-09-12.
- ↑ "Max Born Medal and Prize recipients".
- ↑ "Nevill Mott Medal and Prize recipients".
- ↑ "Fellow Detail Page | Royal Society". royalsociety.org. Retrieved 2024-09-12.
- ↑ "Paul Dirac Medal and Prize recipients".