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The OPTIMADE Specification

Andersen, Casper; Armiento, Rickard; Blokhin, Evgeny; Conduit, Gareth; Dwaraknath, Shyam; Evans, Matthew L; Fekete, Adam; Gopakumar, Abhijith; Gražulis, Saulius; Hegde, Vinay; Horton, Matthew; Merkys, Andrius; Mohamed, Fawzi; Morris, Andrew; Oses, Corey; Pizzi, Giovanni; Purcell, Thomas; Rignanese, Gian-Marco; Scheffler, Matthias; Scheidgen, Markus; Talirz, Leopold; Toher, Cormac; Uhrin, Martin; Winston, Donald; Wolverton, Chris

The Open Databases Integration for Materials Design (OPTIMADE) consortium aims to make materials databases interoperational by developing a common REST API.

This repository contains the specification of the OPTIMADE API.

The subdirectory schemas/ contains OpenAPI schemas for the main OPTIMADE API and index meta-database as implemented by the optimade-python-tools repository. Note: These schemas are an approximation of the full human-readable specification and may be missing certain constraints. Furthermore, they may not be up to date in the develop branch of this repository.

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  • Andersen et al, "OPTIMADE, an API for exchanging materials data" Sci Data 8, 217 (2021). https://doi.org/10.1038/s41597-021-00974-z

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