Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange-Reference-Cited by-同舟云学术

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

Published:2024 Issue:8 Volume:3 Page:1509-1533
ISSN:2635-098X
Container-title:Digital Discovery
language:en
Short-container-title:Digital Discovery

Author:

Evans Matthew L.¹²^ORCID,Bergsma Johan³^ORCID,Merkys Andrius⁴^ORCID,Andersen Casper W.⁵^ORCID,Andersson Oskar B.⁶^ORCID,Beltrán Daniel⁷,Blokhin Evgeny⁸⁹^ORCID,Boland Tara M.¹⁰^ORCID,Castañeda Balderas Rubén¹¹^ORCID,Choudhary Kamal¹²^ORCID,Díaz Díaz Alberto¹¹^ORCID,Domínguez García Rodrigo¹¹^ORCID,Eckert Hagen¹³¹⁴^ORCID,Eimre Kristjan¹⁵^ORCID,Fuentes Montero María Elena¹⁶^ORCID,Krajewski Adam M.¹⁷^ORCID,Mortensen Jens Jørgen¹⁰^ORCID,Nápoles Duarte José Manuel¹⁶^ORCID,Pietryga Jacob¹⁸^ORCID,Qi Ji¹⁹,Trejo Carrillo Felipe de Jesús¹¹^ORCID,Vaitkus Antanas⁴^ORCID,Yu Jusong¹⁵²⁰,Zettel Adam¹³¹⁴^ORCID,de Castro Pedro Baptista²¹^ORCID,Carlsson Johan²²^ORCID,Cerqueira Tiago F. T.²³^ORCID,Divilov Simon¹³¹⁴^ORCID,Hajiyani Hamidreza²²,Hanke Felix²⁴^ORCID,Jose Kevin²⁵,Oses Corey²⁶^ORCID,Riebesell Janosh²⁵²⁷^ORCID,Schmidt Jonathan²⁸^ORCID,Winston Donald²⁹^ORCID,Xie Christen¹⁹,Yang Xiaoyu³⁰³¹³²^ORCID,Bonella Sara³^ORCID,Botti Silvana³³^ORCID,Curtarolo Stefano¹³¹⁴^ORCID,Draxl Claudia³⁴^ORCID,Fuentes Cobas Luis Edmundo¹¹^ORCID,Hospital Adam⁷^ORCID,Liu Zi-Kui¹⁷^ORCID,Marques Miguel A. L.³³^ORCID,Marzari Nicola¹⁵²⁰^ORCID,Morris Andrew J.³⁵^ORCID,Ong Shyue Ping¹⁹^ORCID,Orozco Modesto⁷^ORCID,Persson Kristin A.²⁷³⁶^ORCID,Thygesen Kristian S.¹⁰^ORCID,Wolverton Chris¹⁸^ORCID,Scheidgen Markus³⁴^ORCID,Toher Cormac¹⁴³⁷^ORCID,Conduit Gareth J.²⁵³⁸^ORCID,Pizzi Giovanni¹⁵²⁰^ORCID,Gražulis Saulius⁴³⁹^ORCID,Rignanese Gian-Marco¹²⁴⁰^ORCID,Armiento Rickard⁶^ORCID

Affiliation:

1. UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve 1348, Belgium

2. Matgenix SRL, 185 Rue Armand Bury, 6534 Gozée, Belgium

3. Centre Européen de Calcul Atomique et Moléculaire (CECAM), École Polytechnique Fédérale de Lausanne, Avenue de Forel 3, 1015 Lausanne, Switzerland

4. Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio av. 7, LT-10257 Vilnius, Lithuania

5. SINTEF, P.O. Box 4760 Torgarden, NO-7465 Trondheim, Norway

6. Materials Design and Informatics Unit, Department of Physics, Chemistry and Biology, Linköping University, Sweden

7. Institute for Research in Biomedicine (IRB Barcelona), Baldiri i Reixac 10-12, 08028 Barcelona, Spain

8. Tilde Materials Informatics, Straßmannstraße 25, 10249, Berlin, Germany

9. Materials Platform for Data Science, Sepapaja 6, 15551, Tallinn, Estonia

10. Computational Atomic-Scale Materials Design, Technical University of Denmark, Kgs. Lyngby, Denmark

11. Centro de Investigación en Materiales Avanzados, S.C. (CIMAV), Av. Miguel de Cervantes 120, Complejo Industrial Chihuahua, 31136, Chihuahua, Chih., Mexico

12. Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD, 20899, USA

13. Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC 27708, USA

14. Center for Extreme Materials, Duke University, Durham, NC 27708, USA

15. 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

16. Universidad Autónoma de Chihuahua, Facultad de Ciencias Quimicas, 31125 Chihuahua, Mexico

17. Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802, USA

18. Department of Materials Science and Engineering, Northwestern University, Evanston, IL 60208, USA

19. Department of NanoEngineering, University of California, San Diego, 9500 Gilman Drive, La Jolla, California, 92093-0448, USA

20. Laboratory for Materials Simulations (LMS), Paul Scherrer Institute (PSI), 5232 Villigen PSI, Switzerland

21. National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki, 305-0047, Japan

22. Dassault Systèmes Germany GmbH, Am Kabellager 11-13, 51063 Cologne, Germany

23. CFisUC, Department of Physics, University of Coimbra, Rua Larga, 3004-516 Coimbra, Portugal

24. Dassault Systèmes, 22 Science Park, CB4 0FJ, UK

25. Theory of Condensed Matter, Cavendish Laboratory, Cambridge, UK

26. Department of Materials Science and Engineering, Johns Hopkins University, Baltimore, MD 21218, USA

27. Lawrence Berkeley National Lab, Berkeley, CA, USA

28. Materials Theory, ETH Zürich, Wolfgang-Pauli-Strasse 27, 8093 Zurich, Switzerland

29. Polyneme LLC, New York, NY 10038, USA

30. Computer Network Information Center, Chinese Academy of Sciences, Beijing, 100083, China

31. University of Chinese Academy of Sciences, Beijing, 101408, China

32. Beijing MaiGao MatCloud Technology Co. Ltd, Beijing, 100149, China

33. Research Center Future Energy Materials and Systems of the University Alliance Ruhr and Interdisciplinary Centre for Advanced Materials Simulation, Ruhr University Bochum, Universitätsstraße 150, D-44801 Bochum, Germany

34. Humboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof, 12489 Berlin, Germany

35. School of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham B15 2TT, UK

36. Department of Materials Science and Engineering, UC Berkeley, Hearst Mining Memorial Building, Berkeley, 94720 CA, USA

37. Department of Materials Science and Engineering and Department of Chemistry and Biochemistry, The University of Texas at Dallas, Richardson, TX 75080, USA

38. Intellegens Ltd, French's Rd, Cambridge, CB4 3NP, UK

39. Institute of Computer Science, Faculty of Mathematics and Informatics, Vilnius University, Naugarduko g. 24, LT-03225 Vilnius, Lithuania

40. School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi, 710072, China

Abstract

The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a federation of databases, enhancing the accessibility and discoverability of materials and chemical data.

Funder

HORIZON EUROPE Framework Programme

Vetenskapsrådet

Basic Energy Sciences

Deutsche Forschungsgemeinschaft

National Natural Science Foundation of China

American Petroleum Institute

Swedish e-Science Research Centre

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

Royal Society

Board of the Swiss Federal Institutes of Technology

Engineering and Physical Sciences Research Council

National Institute of Standards and Technology

U.S. Department of Commerce

H2020 Marie Skłodowska-Curie Actions

National Science Foundation

Horizon 2020 Framework Programme

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/DD/D4DD00039K

Reference147 articles.

1. Plasmonic high-entropy carbides

2. C. W.Andersen , R.Armiento , E.Blokhin , G. J.Conduit , S.Dwaraknath , M. L.Evans , A.Fekete , A.Gopakumar , S.Gražulis , A.Merkys , F.Mohamed , C.Oses , G.Pizzi , G.-M.Rignanese , M.Scheidgen , L.Talirz , C.Toher , D.Winston , R.Aversa , K.Choudhary , P.Colinet , S.Curtarolo , D.Di Stefano , C.Draxl , S.Er , M.Esters , M.Fornari , M.Giantomassi , M.Govoni , G.Hautier , V.Hegde , M. K.Horton , P.Huck , G.Huhs , J.Hummelshøj , A.Kariryaa , B.Kozinsky , S.Kumbhar , M.Liu , N.Marzari , A. J.Morris , A. A.Mostofi , K.Persson , G.Petretto , T.Purcell , F.Ricci , F.Rose , M.Scheffler , D.Speckhard , M.Uhrin , A.Vaitkus , P.Villars , D.Waroquiers , C.Wolverton , M.Wu and X.Yang , The OPTIMADE Specification , version 1.0.0, Zenodo , 2020 , p. 1 , 10.5281/zenodo.4195051

3. OPTIMADE, an API for exchanging materials data

4. C. W.Andersen , R.Armiento , E.Blokhin , G. J.Conduit , S.Dwaraknath , M. L.Evans , A.Fekete , A.Gopakumar , S.Gražulis , A.Merkys , F.Mohamed , C.Oses , G.Pizzi , G.-M.Rignanese , M.Scheidgen , L.Talirz , C.Toher , D.Winston , R.Aversa , K.Choudhary , P.Colinet , S.Curtarolo , D.Di Stefano , C.Draxl , S.Er , M.Esters , M.Fornari , M.Giantomassi , M.Govoni , G.Hautier , V.Hegde , M. K.Horton , P.Huck , G.Huhs , J.Hummelshøj , A.Kariryaa , B.Kozinsky , S.Kumbhar , M.Liu , N.Marzari , A. J.Morris , A. A.Mostofi , K.Persson , G.Petretto , T.Purcell , F.Ricci , F.Rose , M.Scheffler , D.Speckhard , M.Uhrin , A.Vaitkus , P.Villars , D.Waroquiers , C.Wolverton , M.Wu and X.Yang , The OPTIMADE Specification , version 1.1.0, Zenodo , 2021 , p. 1 , 10.5281/zenodo.4251947

5. C. W.Andersen , R.Armiento , E.Blokhin , G. J.Conduit , S.Dwaraknath , M. L.Evans , A.Fekete , A.Gopakumar , S.Gražulis , A.Merkys , F.Mohamed , C.Oses , G.Pizzi , G.-M.Rignanese , M.Scheidgen , L.Talirz , C.Toher , D.Winston , R.Aversa , K.Choudhary , P.Colinet , S.Curtarolo , D.Di Stefano , C.Draxl , S.Er , M.Esters , M.Fornari , M.Giantomassi , M.Govoni , G.Hautier , V.Hegde , M. K.Horton , P.Huck , G.Huhs , J.Hummelshøj , A.Kariryaa , B.Kozinsky , S.Kumbhar , M.Liu , N.Marzari , A. J.Morris , A. A.Mostofi , K.Persson , G.Petretto , T.Purcell , F.Ricci , F.Rose , M.Scheffler , D.Speckhard , M.Uhrin , A.Vaitkus , P.Villars , D.Waroquiers , C.Wolverton , M.Wu and X.Yang , The OPTIMADE Specification , version 1.2.0, 2024 , https://github.com/Materials-Consortia/OPTIMADE/blob/v1.2.0/optimade.rst

Cited by 2 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Jupyter widgets and extensions for education and research in computational physics and chemistry;Computer Physics Communications;2024-12

2. Data-driven design of high pressure hydride superconductors using DFT and deep learning;Materials Futures;2024-05-31