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

M. Evans, J. Bergsma, A. Merkys, C. Andersen, O. Andersson, D. Beltrán, E. Blokhin, T. Boland, R. Castañeda Balderas, K. Choudhary, A. Díaz Díaz, R. Domínguez García, H. Eckert, K. Eimre, M. Fuentes Montero, A. Krajewski, J. Mortensen, J. Nápoles Duarte, J. Pietryga, J. Qi, F. Trejo Carrillo, A. Vaitkus, J. Yu, A. Zettel, P. de Castro, J. Carlsson, T. Cerqueira, S. Divilov, H. Hajiyani, F. Hanke, K. Jose, C. Oses, J. Riebesell, J. Schmidt, D. Winston, C. Xie, X. Yang, S. Bonella, S. Botti, S. Curtarolo, C. Draxl, L. Fuentes Cobas, A. Hospital, Z. Liu, M. Marques, N. Marzari, A. Morris, S. Ong, M. Orozco, K. Persson, K. Thygesen, C. Wolverton, M. Scheidgen, C. Toher, G. Conduit, G. Pizzi, S. Gražulis, G. Rignanese, R. Armiento

Digital Discovery, 3, 1509–1533, (2024)

DOI: 10.1039/d4dd00039k

Download: BibTEX

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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{"type":"article", "name":"m.evans20248", "author":"M. Evans and J. Bergsma and A. Merkys and C. Andersen and O. Andersson and D. Beltrán and E. Blokhin and T. Boland and R. Castañeda Balderas and K. Choudhary and A. Díaz Díaz and R. Domínguez García and H. Eckert and K. Eimre and M. Fuentes Montero and A. Krajewski and J. Mortensen and J. Nápoles Duarte and J. Pietryga and J. Qi and F. Trejo Carrillo and A. Vaitkus and J. Yu and A. Zettel and P. de Castro and J. Carlsson and T. Cerqueira and S. Divilov and H. Hajiyani and F. Hanke and K. Jose and C. Oses and J. Riebesell and J. Schmidt and D. Winston and C. Xie and X. Yang and S. Bonella and S. Botti and S. Curtarolo and C. Draxl and L. Fuentes Cobas and A. Hospital and Z. Liu and M. Marques and N. Marzari and A. Morris and S. Ong and M. Orozco and K. Persson and K. Thygesen and C. Wolverton and M. Scheidgen and C. Toher and G. Conduit and G. Pizzi and S. Gražulis and G. Rignanese and R. Armiento", "title":"Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange", "journal":"Digital Discovery", "volume":"3", "OPTnumber":"8", "OPTmonth":"8", "year":"2024", "OPTpages":"1509–1533", "OPTnote":"", "OPTkey":"", "DOI":"10.1039/d4dd00039k"}
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