Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Digital Discovery(2024)
摘要
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 upcoming 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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