Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange.
Matthew L EvansJohan BergsmaAndrius MerkysCasper Welzel AndersenOskar B AnderssonDaniel BeltránEvgeny BlokhinTara M BolandRubén Castañeda BalderasKamal ChoudharyAlberto Díaz DíazRodrigo Domínguez GarcíaHagen EckertKristjan EimreMaría Elena Fuentes MonteroAdam M KrajewskiJens Jørgen MortensenJosé Manuel Nápoles DuarteJacob PietrygaJi QiFelipe de Jesús Trejo CarrilloAntanas VaitkusJusong YuAdam ZettelPedro Baptista de CastroJohan CarlssonTiago F T CerqueiraSimon DivilovHamidreza HajiyaniFelix HankeKevin JoseCorey OsesJanosh RiebesellJonathan SchmidtDonald WinstonChristen XieXiaoyu YangSara BonellaSilvana BottiStefano CurtaroloClaudia DraxlLuis Edmundo Fuentes CobasAdam HospitalZi-Kui LiuMiguel A L MarquesNicola MarzariAndrew J MorrisShyue Ping OngModesto OrozcoKristin Aslaug PerssonKristian Sommer ThygesenChristopher M WolvertonMarkus ScheidgenCormac ToherGareth J ConduitGiovanni PizziSaulius GražulisGian Marco RignaneseRickard ArmientoPublished in: Digital discovery (2024)
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.