OPTIMADE, an API for exchanging materials data

Andersen, Casper W.; Armiento, Rickard; Blokhin, Evgeny; Conduit, Gareth J.; Dwaraknath, Shyam; Evans, Matthew; Fekete, Adam; Gopakumar, Abhijith; Gražulis, Saulius; Merkys, Andrius; Mohamed, Fawzi; Oses, Corey; Pizzi, Giovanni; Rignanese, Gian-Marco; Scheidgen, Markus; Talirz, Leopold; Toher, Cormac; Winston, Donald; Aversa, Rossella; Choudhary, Kamal

doi:10.1038/s41597-021-00974-z

OPTIMADE, an API for exchanging materials data

Andersen, Casper W.

;

Armiento, Rickard

;

Blokhin, Evgeny

;

Conduit, Gareth J.

;

Yang, Xiaoyu

;et.al.

(2021) Scientific Data — Vol. 8, n° 1 (2021)

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Authors

Andersen, Casper W.Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland
Author
Armiento, RickardMaterials Design and Informatics unit, Department of Physics, Chemistry and Biology, Linköping University, Linköping, Sweden.
Author
Blokhin, EvgenyTilde Materials Informatics, Straßmannstraße 25, 10249, Berlin, Germany.
Author
Conduit, Gareth J.Theory of Condensed Matter Group, Cavendish Laboratory, 19 J.J. Thomson Avenue, Cambridge, CB3 0HE, United Kingdom.
Author
Evans, MatthewUCLouvain
Author
Fekete, AdamUCLouvain
Author
Rignanese, Gian-MarcoUCLouvain
Author
Di Stefano, DavideUCLouvain
Author
Giantomassi, MatteoUCLouvain
Author
Hautier, GeoffroyUCLouvain
Author
Petretto, GuidoUCLouvain
Author
Ricci, FrancescoUCLouvain
Author
Waroquiers, DavidUCLouvain
Author
Yang, XiaoyuComputer Network Information Center, Chinese Academy of Sciences, Beijing, China.
Author

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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UCLouvainSST/IMCN/MODL - Modelling

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Andersen, C. W., Armiento, R., Blokhin, E., Conduit, G. J., Dwaraknath, S., Evans, M., Fekete, A., Gopakumar, A., Gražulis, S., Merkys, A., Mohamed, F., Oses, C., Pizzi, G., Rignanese, G.-M., Scheidgen, M., Talirz, L., Toher, C., Winston, D., Aversa, R., et al. (2021). OPTIMADE, an API for exchanging materials data. Scientific Data, 8(1). https://doi.org/10.1038/s41597-021-00974-z (Original work published 2021)