HPCSD compiles 77,346 pressure-resolved crystal structures for 89 elements with consistent DFT re-optimization and analysis showing ubiquitous pressure-induced polymorphism with family-dependent trends.
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First-principles calculations with anharmonic corrections predict metastable metallic phases of RbH12 stable at pressures as low as 10 GPa exhibiting superconductivity with Tc between 46 and 111 K.
An ensemble of XGBoost regression models trained on ~2000 hydrides screens ternary A-B-H compositions for high-Tc superconductivity at 100-300 GPa and flags promising systems such as Ca-Ti-H, Li-K-H, and Na-Mg-H.
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High-Pressure Crystal Structure Database
HPCSD compiles 77,346 pressure-resolved crystal structures for 89 elements with consistent DFT re-optimization and analysis showing ubiquitous pressure-induced polymorphism with family-dependent trends.
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Superconductivity in RbH$_{12}$ at low pressures: an \emph{ab initio} study
First-principles calculations with anharmonic corrections predict metastable metallic phases of RbH12 stable at pressures as low as 10 GPa exhibiting superconductivity with Tc between 46 and 111 K.
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Composition-Based Machine Learning for Screening Superconducting Ternary Hydrides from a Curated Dataset
An ensemble of XGBoost regression models trained on ~2000 hydrides screens ternary A-B-H compositions for high-Tc superconductivity at 100-300 GPa and flags promising systems such as Ca-Ti-H, Li-K-H, and Na-Mg-H.