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OPTIMADE, an API for exchanging materials data.

Casper W Andersen1, Rickard Armiento2, Evgeny Blokhin3,4

  • 1Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland.

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|August 13, 2021
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Summary
This summary is machine-generated.

The Open Databases Integration for Materials Design (OPTIMADE) consortium developed a universal API for materials databases. This specification, v1.0, enhances data accessibility and interoperability across multiple platforms.

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Data Science

Background:

  • Materials databases contain vast amounts of information.
  • Lack of standardization hinders data sharing and integration.
  • Interoperability is crucial for accelerating materials discovery.

Purpose of the Study:

  • To introduce the OPTIMADE (Open Databases Integration for Materials Design) specification, v1.0.
  • To establish a universal API for accessing and integrating materials databases.
  • To demonstrate the practical benefits of the OPTIMADE API.

Main Methods:

  • Development of a universal Application Programming Interface (API) specification.
  • Implementation of the OPTIMADE v1.0 specification by leading materials databases.
  • Creation of worked examples showcasing API functionality.

Main Results:

  • The OPTIMADE v1.0 specification is the first stable release.
  • Numerous leading materials databases and software packages now support OPTIMADE.
  • Demonstrated advantages through practical examples on public materials databases.

Conclusions:

  • The OPTIMADE API significantly improves materials data accessibility and interoperability.
  • v1.0 provides a robust foundation for standardized materials data exchange.
  • Widespread adoption promises to accelerate research and development in materials science.