Detailed understanding of high-pressure hydrogen is not only the holy grail of high-pressure physics, but also crucial in astrophysics, fusion, and the search for high-temperature superconductors. A major revision of the high-pressure hydrogen phase diagram is predicted using a novel synthesis of accurate quantum Monte Carlo (QMC) calculations, machine learning, and path integral simulations. A new high-temperature solid molecular hydrogen structure was found to be stable to much higher temperature than expected. These predictions are expected to prompt a new wave of experimental and theoretical studies. A publicly available database of energy and forces of high-pressure hydrogen from the QMC calculations can be used for creating new machine learning models.
For more details, see our publication at PRL.