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OPTIMADE, an API for exchanging materials data | JoVE Visualize

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OPTIMADE, an API for exchanging materials data

Casper W Andersen¹, Rickard Armiento², Evgeny Blokhin^3,4

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.

Scientific Data|August 13, 2021

Software Engineering

Programming Languages

Optimade, An Api For Exchanging Materials Data

View abstract on PubMed

Summary

The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) unifies materials databases. Version 1.0 offers interoperability, demonstrated with examples from leading materials databases.

Area of Science:

Materials Science
Computational Materials Science
Data Science

Background:

Materials databases are numerous and often lack interoperability.
Accessing and integrating data from diverse materials databases is challenging.
A standardized approach is needed to facilitate materials data sharing and reuse.

Purpose of the Study:

To introduce the Open Databases Integration for Materials Design (OPTIMADE) universal application programming interface (API).
To present the first stable release, version 1.0, of the OPTIMADE specification.
To demonstrate the practical benefits and interoperability enabled by the OPTIMADE API.

Main Methods:

Development of a universal API specification for materials databases.
Implementation of the OPTIMADE specification by leading materials databases.
Creation of worked examples showcasing API functionality across supported databases.

Main Results:

The OPTIMADE v1.0 specification is released and supported by multiple major materials databases.
The API successfully enables interoperability and accessibility of materials data.
Worked examples highlight the practical advantages of using the OPTIMADE API for data retrieval and integration.

Conclusions:

The OPTIMADE API provides a standardized solution for materials data accessibility and interoperability.
Version 1.0 represents a significant step towards a unified materials data ecosystem.
Widespread adoption by databases and software packages indicates the value and potential of OPTIMADE.