Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

Evans, Matthew L.Bergsma, Johannes PieterMerkys, AndriusAndersen, Casper W.Andersson, Oskar B.Beltran, DanielBlokhin, EvgenyBoland, Tara M.Castaneda Balderas, RubenChoudhary, KamalDiaz Diaz, AlbertoDominguez Garcia, RodrigoEckert, HagenEimre, KristjanFuentes Montero, Maria ElenaKrajewski, Adam M.Mortensen, Jens JorgenNapoles Duarte, Jose ManuelPietryga, JacobQi, JiTrejo Carrillo, Felipe de JesusVaitkus, AntanasYu, JusongZettel, Adamde Castro, Pedro BaptistaCarlsson, JohanCerqueira, Tiago F. T.Divilov, SimonHajiyani, HamidrezaHanke, FelixJose, KevinOses, CoreyRiebesell, JanoshSchmidt, JonathanWinston, DonaldXie, ChristenYang, XiaoyuBonella, SaraBotti, SilvanaCurtarolo, StefanoDraxl, ClaudiaFuentes Cobas, Luis EdmundoHospital, AdamLiu, Zi-KuiMarques, Miguel A. L.Marzari, NicolaMorris, Andrew J.Ong, Shyue PingOrozco, ModestoPersson, Kristin A.Thygesen, Kristian S.Wolverton, ChrisScheidgen, MarkusToher, CormacConduit, Gareth J.Pizzi, GiovanniGrazulis, SauliusRignanese, Gian-MarcoArmiento, Rickard2024-07-032024-07-032024-07-032024-04-1810.1039/d4dd00039khttps://infoscience.epfl.ch/handle/20.500.14299/209163WOS:001253257300001The 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.Physical SciencesTechnologyAflow LibrarySearchInfrastructureSimulationMoleculesFileDevelopments and applications of the OPTIMADE API for materials discovery, design, and data exchangetext::journal::journal article::research article