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Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange.
Evans, Matthew L; Bergsma, Johan; Merkys, Andrius; Andersen, Casper W; Andersson, Oskar B; Beltrán, Daniel; Blokhin, Evgeny; Boland, Tara M; Castañeda Balderas, Rubén; Choudhary, Kamal; Díaz Díaz, Alberto; Domínguez García, Rodrigo; Eckert, Hagen; Eimre, Kristjan; Fuentes Montero, María Elena; Krajewski, Adam M; Mortensen, Jens Jørgen; Nápoles Duarte, José Manuel; Pietryga, Jacob; Qi, Ji; Trejo Carrillo, Felipe de Jesús; Vaitkus, Antanas; Yu, Jusong; Zettel, Adam; de Castro, Pedro Baptista; Carlsson, Johan; Cerqueira, Tiago F T; Divilov, Simon; Hajiyani, Hamidreza; Hanke, Felix; Jose, Kevin; Oses, Corey; Riebesell, Janosh; Schmidt, Jonathan; Winston, Donald; Xie, Christen; Yang, Xiaoyu; Bonella, Sara; Botti, Silvana; Curtarolo, Stefano; Draxl, Claudia; Fuentes Cobas, Luis Edmundo; Hospital, Adam; Liu, Zi-Kui; Marques, Miguel A L; Marzari, Nicola; Morris, Andrew J; Ong, Shyue Ping; Orozco, Modesto; Persson, Kristin A.
Afiliação
  • Evans ML; UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN) Chemin des Étoiles 8, Louvain-la-Neuve 1348 Belgium gian-marco.rignanese@uclouvain.be.
  • Bergsma J; Matgenix SRL 185 Rue Armand Bury 6534 Gozée Belgium.
  • Merkys A; Centre Européen de Calcul Atomique et Moléculaire (CECAM), École Polytechnique Fédérale de Lausanne Avenue de Forel 3 1015 Lausanne Switzerland.
  • Andersen CW; Institute of Biotechnology, Life Sciences Center, Vilnius University Sauletekio av. 7 LT-10257 Vilnius Lithuania.
  • Andersson OB; SINTEF P.O. Box 4760 Torgarden NO-7465 Trondheim Norway.
  • Beltrán D; Materials Design and Informatics Unit, Department of Physics, Chemistry and Biology, Linköping University Sweden rickard.armiento@liu.se.
  • Blokhin E; Institute for Research in Biomedicine (IRB Barcelona) Baldiri i Reixac 10-12 08028 Barcelona Spain.
  • Boland TM; Tilde Materials Informatics Straßmannstraße 25 10249 Berlin Germany.
  • Castañeda Balderas R; Materials Platform for Data Science Sepapaja 6 15551 Tallinn Estonia.
  • Choudhary K; Computational Atomic-Scale Materials Design, Technical University of Denmark Kgs. Lyngby Denmark.
  • Díaz Díaz A; Centro de Investigación en Materiales Avanzados, S.C. (CIMAV) Av. Miguel de Cervantes 120, Complejo Industrial Chihuahua 31136 Chihuahua Chih. Mexico.
  • Domínguez García R; Material Measurement Laboratory, National Institute of Standards and Technology Gaithersburg MD 20899 USA.
  • Eckert H; Centro de Investigación en Materiales Avanzados, S.C. (CIMAV) Av. Miguel de Cervantes 120, Complejo Industrial Chihuahua 31136 Chihuahua Chih. Mexico.
  • Eimre K; Centro de Investigación en Materiales Avanzados, S.C. (CIMAV) Av. Miguel de Cervantes 120, Complejo Industrial Chihuahua 31136 Chihuahua Chih. Mexico.
  • Fuentes Montero ME; Department of Mechanical Engineering and Materials Science, Duke University Durham NC 27708 USA.
  • Krajewski AM; Center for Extreme Materials, Duke University Durham NC 27708 USA.
  • Mortensen JJ; 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.
  • Nápoles Duarte JM; Universidad Autónoma de Chihuahua, Facultad de Ciencias Quimicas 31125 Chihuahua Mexico.
  • Pietryga J; Department of Materials Science and Engineering, The Pennsylvania State University, University Park PA 16802 USA.
  • Qi J; Computational Atomic-Scale Materials Design, Technical University of Denmark Kgs. Lyngby Denmark.
  • Trejo Carrillo FJ; Universidad Autónoma de Chihuahua, Facultad de Ciencias Quimicas 31125 Chihuahua Mexico.
  • Vaitkus A; Department of Materials Science and Engineering, Northwestern University Evanston IL 60208 USA.
  • Yu J; Department of NanoEngineering, University of California, San Diego 9500 Gilman Drive, La Jolla California 92093-0448 USA.
  • Zettel A; Centro de Investigación en Materiales Avanzados, S.C. (CIMAV) Av. Miguel de Cervantes 120, Complejo Industrial Chihuahua 31136 Chihuahua Chih. Mexico.
  • de Castro PB; Institute of Biotechnology, Life Sciences Center, Vilnius University Sauletekio av. 7 LT-10257 Vilnius Lithuania.
  • Carlsson J; 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.
  • Cerqueira TFT; Laboratory for Materials Simulations (LMS), Paul Scherrer Institute (PSI) 5232 Villigen PSI Switzerland.
  • Divilov S; Department of Mechanical Engineering and Materials Science, Duke University Durham NC 27708 USA.
  • Hajiyani H; Center for Extreme Materials, Duke University Durham NC 27708 USA.
  • Hanke F; National Institute for Materials Science 1-2-1 Sengen Tsukuba Ibaraki 305-0047 Japan.
  • Jose K; Dassault Systèmes Germany GmbH Am Kabellager 11-13 51063 Cologne Germany.
  • Oses C; CFisUC, Department of Physics, University of Coimbra Rua Larga 3004-516 Coimbra Portugal.
  • Riebesell J; Department of Mechanical Engineering and Materials Science, Duke University Durham NC 27708 USA.
  • Schmidt J; Center for Extreme Materials, Duke University Durham NC 27708 USA.
  • Winston D; Dassault Systèmes Germany GmbH Am Kabellager 11-13 51063 Cologne Germany.
  • Xie C; Dassault Systèmes 22 Science Park CB4 0FJ UK.
  • Yang X; Theory of Condensed Matter, Cavendish Laboratory Cambridge UK.
  • Bonella S; Department of Materials Science and Engineering, Johns Hopkins University Baltimore MD 21218 USA.
  • Botti S; Theory of Condensed Matter, Cavendish Laboratory Cambridge UK.
  • Curtarolo S; Lawrence Berkeley National Lab Berkeley CA USA.
  • Draxl C; Materials Theory, ETH Zürich Wolfgang-Pauli-Strasse 27 8093 Zurich Switzerland.
  • Fuentes Cobas LE; Polyneme LLC New York NY 10038 USA.
  • Hospital A; Department of NanoEngineering, University of California, San Diego 9500 Gilman Drive, La Jolla California 92093-0448 USA.
  • Liu ZK; Computer Network Information Center, Chinese Academy of Sciences Beijing 100083 China.
  • Marques MAL; University of Chinese Academy of Sciences Beijing 101408 China.
  • Marzari N; Beijing MaiGao MatCloud Technology Co. Ltd Beijing 100149 China.
  • Morris AJ; Centre Européen de Calcul Atomique et Moléculaire (CECAM), École Polytechnique Fédérale de Lausanne Avenue de Forel 3 1015 Lausanne Switzerland.
  • Ong SP; 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.
  • Orozco M; Department of Mechanical Engineering and Materials Science, Duke University Durham NC 27708 USA.
  • Persson KA; Center for Extreme Materials, Duke University Durham NC 27708 USA.
Digit Discov ; 3(8): 1509-1533, 2024 Aug 07.
Article em En | MEDLINE | ID: mdl-39118978
ABSTRACT
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials and chemical data. Since the first release of the OPTIMADE specification (v1.0), the API has undergone significant development, leading to the v1.2 release, and has underpinned multiple scientific studies. In this work, we highlight the latest features of the API format, accompanying software tools, and provide an update on the implementation of OPTIMADE in contributing materials databases. We end by providing several use cases that demonstrate the utility of the OPTIMADE API in materials research that continue to drive its ongoing development.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2024 Tipo de documento: Article
Texto completo
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2024 Tipo de documento: Article