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OPTIMADE, an API for exchanging materials data
Ecole Polytech Fed Lausanne, Switzerland; Ecole Polytech Fed Lausanne, Switzerland.
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.ORCID-id: 0000-0002-5571-0814
Tilde Mat Informat, Germany; Mat Platform Data Sci, Estonia.
Condensed Matter Theory Grp, England.
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2021 (Engelska)Ingår i: Scientific Data, E-ISSN 2052-4463, Vol. 8, nr 1, artikel-id 217Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v1.0, which is already supported by many leading databases and several software packages. We illustrate the advantages of the OPTIMADE API through worked examples on each of the public materials databases that support the full API specification.

Ort, förlag, år, upplaga, sidor
Nature Portfolio , 2021. Vol. 8, nr 1, artikel-id 217
Nationell ämneskategori
Oceanografi, hydrologi och vattenresurser
Identifikatorer
URN: urn:nbn:se:liu:diva-178760DOI: 10.1038/s41597-021-00974-zISI: 000685475100002PubMedID: 34385453OAI: oai:DiVA.org:liu-178760DiVA, id: diva2:1589490
Anmärkning

Funding Agencies|MARVEL National Centre of Competence in Research - Swiss National Science Foundation [51NF40-182892]; European Centre of Excellence MaX "Materials design at the Exascale" [824143]; "MARKETPLACE" H2020 project [760173]; Swedish e-Science Research Centre (SeRC); Swedish Research Council (VR)Swedish Research Council [2016-04810, 2020-05402]; European Unions Horizon 2020 Research and Innovation Program [654360 NFFA-EUROPE, 689868]; Royal SocietyRoyal Society of LondonEuropean Commission; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering DivisionUnited States Department of Energy (DOE) [DE-AC02-05-CH11231]; European Unions Horizon 2020 research and innovation program under the European Unions Grant agreement [951786]; EPSRC CDT in Computational Methods for Materials Science [EP/L015552/1]; Toyota Research Institute; U.S. Department of Commerce, National Institute of Standards and Technology, Center for Hierarchical Materials Design (CHiMaD) [70NANB14H012]; MICCoM, as part of the Computational Materials Sciences Program - U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering DivisionUnited States Department of Energy (DOE); EPSRCUK Research & Innovation (UKRI)Engineering & Physical Sciences Research Council (EPSRC) [EP/M022595/1, EP/T026642/1]; EPSRC High-End Computing Consorium, UKCPUK Research & Innovation (UKRI)Engineering & Physical Sciences Research Council (EPSRC) [EP/P022561/1]; F.R.S.-FNRSFonds de la Recherche Scientifique - FNRS; European Unions Horizon 2020 research and innovation program under the European Unions Grant [676580]; Max Planck research network on big-data-driven materials science (BiGmax); DOD-ONROffice of Naval ResearchUnited States Department of Defense [N00014-17-1-2090, N00014-17-1-2876]; National Science Foundation under DMREF GrantNational Science Foundation (NSF)NSF - Directorate for Computer & Information Science & Engineering (CISE) [DMR-1921909]; National Key Research and Development Program of China [2017YFB0701702, 2016YFB0700501]

Tillgänglig från: 2021-08-31 Skapad: 2021-08-31 Senast uppdaterad: 2021-09-27

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