A deep free energy model learns the SCHA free energy surface to enable high-throughput crystal structure prediction with finite-temperature and nuclear quantum effects, reproducing known La-Sc-H phases and discovering a new stable LaScH8 structure.
High-pressure phase diagram of hydrogen and deuterium sulfides from first principles: Structural and vibrational properties including quantum and anharmonic effects , year =
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Crystal structure prediction with nuclear quantum and finite-temperature effects via deep free energy learning
A deep free energy model learns the SCHA free energy surface to enable high-throughput crystal structure prediction with finite-temperature and nuclear quantum effects, reproducing known La-Sc-H phases and discovering a new stable LaScH8 structure.