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DOE OSTI · 1812959

OPTIMADE, an API for exchanging materials data

Andersen, Casper W.·Armiento, Rickard·Blokhin, Evgeny (ORCID:0000000253333947)·Conduit, Gareth J.·Dwaraknath, Shyam (ORCID:0000000302892607)·Evans, Matthew L.·Fekete, Ádám·Gopakumar, Abhijith·Gražulis, Saulius·Merkys, Andrius (ORCID:0000000277316236)·Mohamed, Fawzi·Oses, Corey·Pizzi, Giovanni (ORCID:0000000235834377)·Rignanese, Gian-Marco (ORCID:0000000214221205)·Scheidgen, Markus·Talirz, Leopold (ORCID:0000000215245903)·Toher, Cormac·Winston, Donald·Aversa, Rossella (ORCID:0000000325340063)·Choudhary, Kamal (ORCID:0000000197378074)·Colinet, Pauline·Curtarolo, Stefano·Di Stefano, Davide·Draxl, Claudia (ORCID:0000000335236657)·Er, Suleyman (ORCID:0000000250053894)·Esters, Marco·Fornari, Marco·Giantomassi, Matteo·Govoni, Marco (ORCID:0000000163032403)·Hautier, Geoffroy (ORCID:0000000317542220)·Hegde, Vinay·Horton, Matthew K. (ORCID:0000000177778871)·Huck, Patrick (ORCID:0000000182372227)·Huhs, Georg·Hummelshøj, Jens·Kariryaa, Ankit·Kozinsky, Boris (ORCID:000000020638539X)·Kumbhar, Snehal·Liu, Mohan·Marzari, Nicola (ORCID:0000000297640199)·Morris, Andrew J. (ORCID:0000000174535698)·Mostofi, Arash A. (ORCID:0000000268838278)·Persson, Kristin A.·Petretto, Guido (ORCID:0000000172205417)·Purcell, Thomas·Ricci, Francesco·Rose, Frisco·Scheffler, Matthias (ORCID:0000000212809873)·Speckhard, Daniel·Uhrin, Martin (ORCID:0000000169021289)·Vaitkus, Antanas·Villars, Pierre·Waroquiers, David·Wolverton, Chris·Wu, Michael·Yang, Xiaoyu
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Abstract

Abstract 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.

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96 KNOWLEDGE MANAGEMENT AND PRESERVATIONComputational scienceCondensed-matter physicsTheory and computation

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BibTeXRIS

Andersen, Casper W., Armiento, Rickard, Blokhin, Evgeny (ORCID:0000000253333947), Conduit, Gareth J., Dwaraknath, Shyam (ORCID:0000000302892607), Evans, Matthew L., Fekete, Ádám, Gopakumar, Abhijith, Gražulis, Saulius, Merkys, Andrius (ORCID:0000000277316236), Mohamed, Fawzi, Oses, Corey, Pizzi, Giovanni (ORCID:0000000235834377), Rignanese, Gian-Marco (ORCID:0000000214221205), Scheidgen, Markus, Talirz, Leopold (ORCID:0000000215245903), Toher, Cormac, Winston, Donald, Aversa, Rossella (ORCID:0000000325340063), Choudhary, Kamal (ORCID:0000000197378074), Colinet, Pauline, Curtarolo, Stefano, Di Stefano, Davide, Draxl, Claudia (ORCID:0000000335236657), Er, Suleyman (ORCID:0000000250053894), Esters, Marco, Fornari, Marco, Giantomassi, Matteo, Govoni, Marco (ORCID:0000000163032403), Hautier, Geoffroy (ORCID:0000000317542220), Hegde, Vinay, Horton, Matthew K. (ORCID:0000000177778871), Huck, Patrick (ORCID:0000000182372227), Huhs, Georg, Hummelshøj, Jens, Kariryaa, Ankit, Kozinsky, Boris (ORCID:000000020638539X), Kumbhar, Snehal, Liu, Mohan, Marzari, Nicola (ORCID:0000000297640199), Morris, Andrew J. (ORCID:0000000174535698), Mostofi, Arash A. (ORCID:0000000268838278), Persson, Kristin A., Petretto, Guido (ORCID:0000000172205417), Purcell, Thomas, Ricci, Francesco, Rose, Frisco, Scheffler, Matthias (ORCID:0000000212809873), Speckhard, Daniel, Uhrin, Martin (ORCID:0000000169021289), Vaitkus, Antanas, Villars, Pierre, Waroquiers, David, Wolverton, Chris, Wu, Michael, Yang, Xiaoyu. 2021-08-12. OPTIMADE, an API for exchanging materials data. https://doi.org/10.1038/s41597-021-00974-z

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