OPTIMADE, an API for exchanging materials data

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

doi:10.1038/s41597-021-00974-z

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OPTIMADE, an API for exchanging materials data

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

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Creators:
Andersen, Casper W.¹, Author
Armiento, Rickard², Author
Blokhin, Evgeny^{3, 4}, Author
Conduit, Gareth J.⁵, Author
Dwaraknath, Shyam⁶, Author
Evans, Matthew L.^{5, 7}, Author
Fekete, Ádám^{7, 8}, Author
Gopakumar, Abhijith⁹, Author
Gražulis, Saulius^{10, 11}, Author
Merkys, Andrius¹⁰, Author
Mohamed, Fawzi Roberto¹², Author
Oses, Corey^{13, 14}, Author
Pizzi, Giovanni¹, Author
Rignanese, Gian-Marco⁷, Author
Scheidgen, Markus^{12, 15}, Author
Talirz, Leopold^{1, 16}, Author
Toher, Cormac^{13, 14}, Author
Winston, Donald⁶, Author
Aversa, Rossella^{17, 18}, Author
Choudhary, Kamal¹⁹, Author
Colinet, Pauline^{13, 14}, AuthorCurtarolo, Stefano^{13, 14}, AuthorDi Stefano, Davide²⁰, AuthorDraxl, Claudia¹⁵, AuthorEr, Suleyman²¹, AuthorEsters, Marco^{13, 14}, AuthorFornari, Marco^{13, 22}, AuthorGiantomassi, Matteo⁷, AuthorGovoni, Marco²³, AuthorHautier, Geoffroy^{7, 24}, AuthorHegde, Vinay⁹, AuthorHorton, Matthew K.⁶, AuthorHuck, Patrick⁶, AuthorHuhs, Georg¹⁵, AuthorHummelshøj, Jens²⁵, AuthorKariryaa, Ankit²⁶, AuthorKozinsky, Boris^{27, 28}, AuthorKumbhar, Snehal¹, AuthorLiu, Mohan⁹, AuthorMarzari, Nicola¹, AuthorMorris, Andrew J.²⁹, AuthorMostofi, Arash A.³⁰, AuthorPersson, Kristin A.^{6, 31}, AuthorPetretto, Guido⁷, AuthorPurcell, Thomas¹², Author         Ricci, Francesco⁷, AuthorRose, Frisco^{13, 14}, AuthorScheffler, Matthias¹², Author         Speckhard, Daniel^{12, 15}, Author         Uhrin, Martin¹, AuthorVaitkus, Antanas¹⁰, AuthorVillars, Pierre⁴, AuthorWaroquiers, David⁷, AuthorWolverton, Chris⁹, AuthorWu, Michael⁶, AuthorYang, Xiaoyu^{32, 33}, Author more..

Affiliations:
1Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, 1015, Switzerland, ou_persistent22
2Materials Design and Informatics unit, Department of Physics, Chemistry and Biology, Linköping University, Linköping, Sweden, ou_persistent22
3Tilde Materials Informatics, Straßmannstraße 25, Berlin, 10249, Germany, ou_persistent22
4Materials Platform for Data Science, Sepapaja 6, Tallinn, 15551, Estonia, ou_persistent22
5Theory of Condensed Matter Group, Cavendish Laboratory, 19 J.J. Thomson Avenue, Cambridge, CB3 0HE, United Kingdom, ou_persistent22
6Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, United States, ou_persistent22
7UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium, ou_persistent22
8Department of Physics, King’s College London, London, United Kingdom, ou_persistent22
9Department of Materials Science and Engineering, Northwestern University, Evanston, 60208, IL, United States, ou_persistent22
10Institute of Biotechnology, Life Science Center, Vilnius University, Saulėtekio av. 7, Vilnius, LT-10257, Lithuania, ou_persistent22
11Institute of Computer Science, Faculty of Mathematics and Informatics, Vilnius University, Naugarduko g. 24, Vilnius, LT-03225, Lithuania, ou_persistent22
12NOMAD, Fritz Haber Institute, Max Planck Society, ou_3253022
13Center for Autonomous Materials Design, Duke University, Durham, 27708, NC, United States, ou_persistent22
14Department of Mechanical Engineering and Materials Science, Duke University, Durham, 27708, NC, United States, ou_persistent22
15Humboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof, Berlin, 12489, Germany, ou_persistent22
16Laboratory of Molecular Simulation (LSMO), École Polytechnique Fédérale de Lausanne, Sion, 1951, Switzerland, ou_persistent22
17National Research Council-Istituto Officina dei Materiali (CNR-IOM), Trieste, 34136, Italy, ou_persistent22
18Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, Eggenstein-Leopoldshafen, 76344, Germany, ou_persistent22
19Materials Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, 20899, MD, United States, ou_persistent22
20Ansys, 300 Rustat House, 62 Clifton Rd, Cambridge, CB1 7EG, United Kingdom, ou_persistent22
21Dutch Institute for Fundamental Energy Research (DIFFER), De Zaale 20, Eindhoven, 5612 AJ, Netherlands, ou_persistent22
22Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mount Pleasant, 48859, MI, United States, ou_persistent22
23Argonne National Laboratory, Lemont, 60439, IL, United States, ou_persistent22
24Thayer School of Engineering, Dartmouth College, Hanover, 03755, NH, United States, ou_persistent22
25Toyota Research Institute (TRI), Los Altos, California, 94022, United States, ou_persistent22
26Department of Computer Science, University of Copenhagen, Universitetsparken 1, Copenhagen, 2100, Denmark, ou_persistent22
27John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, 02138, MA, United States, ou_persistent22
28Robert Bosch LLC, Research and Technology Center North America, 255 Main St, Cambridge, 02142, MA, United States, ou_persistent22
29School of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham, B15 2TT, United Kingdom, ou_persistent22
30Departments of Materials and Physics, and the Thomas Young Centre, Imperial College London, Exhibition Road, London, SW7 2AZ, United Kingdom, ou_persistent22
31Department of Material Science and Engineering, Hearst Mining Memorial Building, UC Berkeley, Berkeley, 94720, CA, United States, ou_persistent22
32Computer Network Information Center, Chinese Academy of Sciences, Beijing, China, ou_persistent22
33University of Chinese Academy of Sciences, Beijing, China, ou_persistent22

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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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Language(s): eng - English

Dates: Submitted: 2021-03-02Accepted: 2021-06-23Published Online: 2021-08-12

Publication Status: Published online

Pages: 10

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Table of Contents: -

Rev. Type: Peer

Identifiers: DOI: 10.1038/s41597-021-00974-z

Degree: -

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Project name : NOMAD CoE - Novel materials for urgent energy, environmental and societal challenges

Grant ID : 951786

Funding program : Horizon 2020 (H2020)

Funding organization : European Commission (EC)

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Title: Scientific Data

Abbreviation : Sci. Data

Source Genre: Journal

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Publ. Info: London, United Kingdom : Nature Publishing Group

Pages: 10 Volume / Issue: 8 Sequence Number: 217 Start / End Page: - Identifier: ISSN: 2052-4463
CoNE: https://pure.mpg.de/cone/journals/resource/2052-4463