This repo has the data and the scripts related to constructing pressure-potential phase diagrams of metal-hydrogen. The data include all the Pd-H structures from crystal structure prediction based on the particle swarm optimization using the CALYPSO code, as well as other structures in Y-H, Mg-H and La-H collected from the literature. The scripts are for constructing pressure-potential phase diagrams (pressure-dependent Pourbaix diagrams at given pH) of binary metal-hydrogen systems.
Pymatgen should be installed first.