OPTIMADE, an API for exchanging materials data.
Casper W AndersenRickard ArmientoEvgeny BlokhinGareth J ConduitShyam S DwaraknathMatthew L EvansÁdám FeketeAbhijith GopakumarSaulius GražulisAndrius MerkysFawzi MohamedCorey OsesGiovanni PizziGian Marco RignaneseMarkus ScheidgenLeopold TalirzCormac ToherDonald WinstonRossella AversaKamal ChoudharyPauline ColinetStefano CurtaroloDavide Di StefanoClaudia DraxlSüleyman ErMarco EstersMarco FornariMatteo GiantomassiMarco GovoniGeoffroy HautierVinay HegdeMatthew K HortonPatrick HuckGeorg HuhsJens HummelshøjAnkit KariryaaBoris KozinskySnehal KumbharMohan LiuNicola MarzariAndrew J MorrisArash A MostofiKristin A PerssonGuido PetrettoThomas PurcellFrancesco RicciFrisco RoseMatthias SchefflerDaniel SpeckhardMartin UhrinAntanas VaitkusPierre VillarsDavid WaroquiersChris WolvertonMichael WuXiaoyu YangPublished in: Scientific data (2021)
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.