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.

Data-driven Design of High Pressure Hydride Superconductors using DFT and Deep Learning



Daniel Wines, Kamal Choudhary


The observation of superconductivity in hydride-based materials under ultrahigh pressures (for example, H3S and LaH10) has fueled the interest in a more data-driven approach to discovering new high-pressure hydride superconductors. In this work, we performed density functional theory (DFT) calculations to predict the critical temperature (Tc) of over 900 hydride materials under a pressure range of (0 to 500) GPa, where we found 122 dynamically stable structures with a Tc above MgB2 (39 K). To accelerate screening, we trained a graph neural network (GNN) model to predict Tc and demonstrated that a universal machine learned force-field can be used to relax hydride structures under arbitrary pressures, with significantly reduced cost. By combining DFT and GNNs, we can establish a more complete map of hydrides under pressure.
IOP Material Futures


Wines, D. and Choudhary, K. (2024), Data-driven Design of High Pressure Hydride Superconductors using DFT and Deep Learning, IOP Material Futures, [online],, (Accessed June 13, 2024)


If you have any questions about this publication or are having problems accessing it, please contact

Created May 13, 2024, Updated May 21, 2024