OPTIMADE, an API for exchanging materials data

Casper W. Andersen; Rickard Armiento; Evgeny Blokhin; Gareth J. Conduit; Shyam Dwaraknath; Matthew L. Evans; Ádám Fekete; Abhijith Gopakumar; Saulius Gražulis; Andrius Merkys; Fawzi Mohamed; Corey Oses; Giovanni Pizzi; Gian Marco Rignanese; Markus Scheidgen; Leopold Talirz; Cormac Toher; Donald Winston; Rossella Aversa; Kamal Choudhary; Pauline Colinet; Stefano Curtarolo; Davide Di Stefano; Claudia Draxl; Suleyman Er; Marco Esters; Marco Fornari; Matteo Giantomassi; Marco Govoni; Geoffroy Hautier; Vinay Hegde; Matthew K. Horton; Patrick Huck; Georg Huhs; Jens Hummelshøj; Ankit Kariryaa; Boris Kozinsky; Snehal Kumbhar; Mohan Liu; Nicola Marzari; Andrew J. Morris; Arash A. Mostofi; Kristin A. Persson; Guido Petretto; Thomas Purcell; Francesco Ricci; Frisco Rose; Matthias Scheffler; Daniel Speckhard; Martin Uhrin; Antanas Vaitkus; Pierre Villars; David Waroquiers; Chris Wolverton; Michael Wu; Xiaoyu Yang

doi:10.1038/s41597-021-00974-z

OPTIMADE, an API for exchanging materials data

Casper W. Andersen, Rickard Armiento, Evgeny Blokhin, Gareth J. Conduit, Shyam Dwaraknath, Matthew L. Evans, Ádám Fekete, Abhijith Gopakumar, Saulius Gražulis, Andrius Merkys, Fawzi Mohamed, Corey Oses, Giovanni Pizzi, Gian Marco Rignanese^*, Markus Scheidgen, Leopold Talirz, Cormac Toher, Donald Winston, Rossella Aversa, Kamal ChoudharyPauline Colinet, Stefano Curtarolo, Davide Di Stefano, Claudia Draxl, Suleyman Er, Marco Esters, Marco Fornari, Matteo Giantomassi, Marco Govoni, Geoffroy Hautier, Vinay Hegde, Matthew K. Horton, Patrick Huck, Georg Huhs, Jens Hummelshøj, Ankit Kariryaa, Boris Kozinsky, Snehal Kumbhar, Mohan Liu, Nicola Marzari, Andrew J. Morris, Arash A. Mostofi, Kristin A. Persson, Guido Petretto, Thomas Purcell, Francesco Ricci, Frisco Rose, Matthias Scheffler, Daniel Speckhard, Martin Uhrin, Antanas Vaitkus, Pierre Villars, David Waroquiers, Chris Wolverton, Michael Wu, Xiaoyu Yang

^*Corresponding author for this work

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

64 Scopus citations

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.

Original language	English (US)
Article number	217
Journal	Scientific Data
Volume	8
Issue number	1
DOIs	https://doi.org/10.1038/s41597-021-00974-z
State	Published - Dec 2021

ASJC Scopus subject areas

Statistics and Probability
Information Systems
Education
Computer Science Applications
Statistics, Probability and Uncertainty
Library and Information Sciences

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Andersen, C. W., Armiento, R., Blokhin, E., Conduit, G. J., Dwaraknath, S., Evans, M. L., Fekete, Á., 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., ... Yang, X. (2021). OPTIMADE, an API for exchanging materials data. Scientific Data, 8(1), Article 217. https://doi.org/10.1038/s41597-021-00974-z

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title = "OPTIMADE, an API for exchanging materials data",

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.",

author = "Andersen, {Casper W.} and Rickard Armiento and Evgeny Blokhin and Conduit, {Gareth J.} and Shyam Dwaraknath and Evans, {Matthew L.} and {\'A}d{\'a}m Fekete and Abhijith Gopakumar and Saulius Gra{\v z}ulis and Andrius Merkys and Fawzi Mohamed and Corey Oses and Giovanni Pizzi and Rignanese, {Gian Marco} and Markus Scheidgen and Leopold Talirz and Cormac Toher and Donald Winston and Rossella Aversa and Kamal Choudhary and Pauline Colinet and Stefano Curtarolo and {Di Stefano}, Davide and Claudia Draxl and Suleyman Er and Marco Esters and Marco Fornari and Matteo Giantomassi and Marco Govoni and Geoffroy Hautier and Vinay Hegde and Horton, {Matthew K.} and Patrick Huck and Georg Huhs and Jens Hummelsh{\o}j and Ankit Kariryaa and Boris Kozinsky and Snehal Kumbhar and Mohan Liu and Nicola Marzari and Morris, {Andrew J.} and Mostofi, {Arash A.} and Persson, {Kristin A.} and Guido Petretto and Thomas Purcell and Francesco Ricci and Frisco Rose and Matthias Scheffler and Daniel Speckhard and Martin Uhrin and Antanas Vaitkus and Pierre Villars and David Waroquiers and Chris Wolverton and Michael Wu and Xiaoyu Yang",

note = "Publisher Copyright: {\textcopyright} 2021, The Author(s).",

year = "2021",

month = dec,

doi = "10.1038/s41597-021-00974-z",

language = "English (US)",

volume = "8",

journal = "Scientific Data",

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Andersen, CW, Armiento, R, Blokhin, E, Conduit, GJ, Dwaraknath, S, Evans, ML, Fekete, Á, Gopakumar, A, Gražulis, S, Merkys, A, Mohamed, F, Oses, C, Pizzi, G, Rignanese, GM, Scheidgen, M, Talirz, L, Toher, C, Winston, D, Aversa, R, Choudhary, K, Colinet, P, Curtarolo, S, Di Stefano, D, Draxl, C, Er, S, Esters, M, Fornari, M, Giantomassi, M, Govoni, M, Hautier, G, Hegde, V, Horton, MK, Huck, P, Huhs, G, Hummelshøj, J, Kariryaa, A, Kozinsky, B, Kumbhar, S, Liu, M, Marzari, N, Morris, AJ, Mostofi, AA, Persson, KA, Petretto, G, Purcell, T, Ricci, F, Rose, F, Scheffler, M, Speckhard, D, Uhrin, M, Vaitkus, A, Villars, P, Waroquiers, D, Wolverton, C, Wu, M & Yang, X 2021, 'OPTIMADE, an API for exchanging materials data', Scientific Data, vol. 8, no. 1, 217. https://doi.org/10.1038/s41597-021-00974-z

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T1 - OPTIMADE, an API for exchanging materials data

AU - Andersen, Casper W.

AU - Armiento, Rickard

AU - Blokhin, Evgeny

AU - Conduit, Gareth J.

AU - Dwaraknath, Shyam

AU - Evans, Matthew L.

AU - Fekete, Ádám

AU - Gopakumar, Abhijith

AU - Gražulis, Saulius

AU - Merkys, Andrius

AU - Mohamed, Fawzi

AU - Oses, Corey

AU - Pizzi, Giovanni

AU - Rignanese, Gian Marco

AU - Scheidgen, Markus

AU - Talirz, Leopold

AU - Toher, Cormac

AU - Winston, Donald

AU - Aversa, Rossella

AU - Choudhary, Kamal

AU - Colinet, Pauline

AU - Curtarolo, Stefano

AU - Di Stefano, Davide

AU - Draxl, Claudia

AU - Er, Suleyman

AU - Esters, Marco

AU - Fornari, Marco

AU - Giantomassi, Matteo

AU - Govoni, Marco

AU - Hautier, Geoffroy

AU - Hegde, Vinay

AU - Horton, Matthew K.

AU - Huck, Patrick

AU - Huhs, Georg

AU - Hummelshøj, Jens

AU - Kariryaa, Ankit

AU - Kozinsky, Boris

AU - Kumbhar, Snehal

AU - Liu, Mohan

AU - Marzari, Nicola

AU - Morris, Andrew J.

AU - Mostofi, Arash A.

AU - Persson, Kristin A.

AU - Petretto, Guido

AU - Purcell, Thomas

AU - Ricci, Francesco

AU - Rose, Frisco

AU - Scheffler, Matthias

AU - Speckhard, Daniel

AU - Uhrin, Martin

AU - Vaitkus, Antanas

AU - Villars, Pierre

AU - Waroquiers, David

AU - Wolverton, Chris

AU - Wu, Michael

AU - Yang, Xiaoyu

PY - 2021/12

Y1 - 2021/12

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DO - 10.1038/s41597-021-00974-z

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VL - 8

JO - Scientific Data

JF - Scientific Data

IS - 1

M1 - 217

ER -

OPTIMADE, an API for exchanging materials data

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