We introduce global connectivity, $\mathrm{\Omega }$, which quantifies the detailed connectivity of a material and accurately captures reactivity behavior. We demonstrate that combining global and local connectivity describes how metal oxides interact with hydrogen. Blending density functional theory, graph theory, and machine learning we built a reactivity model which accurately predicts hydrogen intercalation potentials of different metal oxides experimentally measured in the lab. The use of global connectivity can accelerate materials design through the development of novel structure-property relationships.

• Received 17 February 2023
• Revised 18 May 2023
• Accepted 28 July 2023

DOI:https://doi.org/10.1103/PhysRevLett.131.108001