Open this publication in new window or tab >>Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
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Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
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2024 (English)In: Digital Discovery, E-ISSN 2635-098X, Vol. 3, no 8, p. 1509-1533Article in journal (Refereed) Published
Abstract [en]
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials and chemical data. Since the first release of the OPTIMADE specification (v1.0), the API has undergone significant development, leading to the v1.2 release, and has underpinned multiple scientific studies. In this work, we highlight the latest features of the API format, accompanying software tools, and provide an update on the implementation of OPTIMADE in contributing materials databases. We end by providing several use cases that demonstrate the utility of the OPTIMADE API in materials research that continue to drive its ongoing development. The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a federation of databases, enhancing the accessibility and discoverability of materials and chemical data.
Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY, 2024
National Category
Computer Engineering
Identifiers
urn:nbn:se:liu:diva-206760 (URN)10.1039/d4dd00039k (DOI)001253257300001 ()39118978 (PubMedID)
Note
Funding Agencies|CECAM in Lausanne (Switzerland); Lorentz Center in Leiden (Netherlands); Psi-k; NCCR MARVEL (National Centre of Competence in Research-Swiss National Science Foundation) [205602]; Swedish e-Science Research Centre (SeRC); Royal Society; Wallonia-Brussels Federation under European Commission [847587]; NSF [DMR-2219788]; German Research Foundation (DFG) through the NFDI consortium FAIRmat [460197019]; Open Research Data Program of the ETH Board; Vetenskapsradet [2020-05402]; Swedish e-Science Research Centre; Programme "University Excellence Initiatives" of the Ministry of Education, Science and Sports of the Republic of Lithuania [12-001-01-01-01]; EPSRC [EP/T026642/1, EP/T026375/1, EP/P022561/1, EP/T022221/1]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division [DE-AC02-05-CH11231]; Materials Project program (KC23MP); European Union [675728, 823830, 720270, 785907, 945539]; Horizon Europe Programme [101093290, 101094651]; CHIPS Metrology Program, part of CHIPS for America, National Institute of Standards and Technology, U.S. Department of Commerce; National Natural Science Foundation of China (NSFC) [62376258]
2024-08-262024-08-262025-04-18Bibliographically approved