Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

Published

Author(s)

Kamal Choudhary, Matthew Evans, Gian-Marco Rignanese

Abstract

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) [1, 2], the API has undergone significant development, leading to the upcoming v1.2 release [3], 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.
Citation
Scientific Data

Citation

Choudhary, K. , Evans, M. and Rignanese, G. (2024), Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange, Scientific Data, [online], https://doi.org/10.1039/D4DD00039K, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=957418 (Accessed June 13, 2024)

Issues

If you have any questions about this publication or are having problems accessing it, please contact reflib@nist.gov.

Created April 18, 2024, Updated May 16, 2024