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, 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 (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 MgB₂ (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.