Data-driven design of high pressure hydride superconductors using DFT and deep learning

Abstract

The observation of superconductivity in hydride-based materials under ultrahigh pressures (for example, H _3 S and LaH _10 ) 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 ( $T_{\mathrm{c}}$ ) of over 900 hydride materials under a pressure range of (0–500) GPa, where we found 122 dynamically stable structures with a $T_{\mathrm{c}}$ above MgB _2 (39 K). To accelerate screening, we trained a graph neural network (GNN) model to predict $T_{\mathrm{c}}$ 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.

Keywords

• superconductivity
• density functional theory
• high-throughput
• materials discovery
• hydrides
• deep learning