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 ($T_c$) of over 900 hydride materials under a pressure range of (0 to 500) GPa, where we found 122 dynamically stable structures with a $T_c$ above MgB${}_2$ (39 K). To accelerate screening, we trained a graph neural network (GNN) model to predict $T_c$ 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.

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• Theoretical prediction of strong-coupling superconductivity in a hypothetical NaAlH3 phase at ambient pressure