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OPTIMADE, an API for exchanging materials data

https://doi.org/10.1038/s41597-021-00974-z

Andersen, Casper W. ; Armiento, Rickard ; Blokhin, Evgeny ; Conduit, Gareth J. ; Dwaraknath, Shyam ; Evans, Matthew L. ; Fekete, Ádám ; Gopakumar, Abhijith ; Gražulis, Saulius ; Merkys, Andrius ; et al ( August 2021 , Scientific Data)

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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In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications

https://doi.org/10.1021/acs.chemmater.8b01425

Mercado, Rocío ; Fu, Rueih-Sheng ; Yakutovich, Aliaksandr V. ; Talirz, Leopold ; Haranczyk, Maciej ; Smit, Berend ( August 2018 , Chemistry of Materials)