用于材料发现、设计和数据交换的OPTIMADE API的发展与应用。
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange.
作者信息
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, Thygesen Kristian S, Wolverton Chris, Scheidgen Markus, Toher Cormac, Conduit Gareth J, Pizzi Giovanni, Gražulis Saulius, Rignanese Gian-Marco, Armiento Rickard
机构信息
UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN) Chemin des Étoiles 8, Louvain-la-Neuve 1348 Belgium
Matgenix SRL 185 Rue Armand Bury 6534 Gozée Belgium.
出版信息
Digit Discov. 2024 Apr 18;3(8):1509-1533. doi: 10.1039/d4dd00039k. eCollection 2024 Aug 7.
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.
用于材料设计的开放数据库集成（OPTIMADE）应用程序编程接口（API）使用户能够全面访问不断增长的数据库联盟，提高了材料和化学数据的可访问性和可发现性。自OPTIMADE规范首次发布（v1.0）以来，该API经历了重大发展，迎来了v1.2版本，并为多项科学研究提供了支持。在这项工作中，我们重点介绍了API格式的最新功能、配套软件工具，并提供了OPTIMADE在贡献材料数据库中的实施情况更新。最后，我们提供了几个用例，展示了OPTIMADE API在材料研究中的实用性，这些用例继续推动着它的不断发展。
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