High-Pressure Crystal Structure Database

作者：Zhenyu Wang, Q. Wang, Junwen Duan, Heng Ge, Xiaoshan Luo, Pengyue Gao, Wei Zhang, Jian Lv, Yanchao Wang, Yanming Ma · 发表于：arXiv (Cornell University) · 年份：2026 · 研究领域：Machine Learning in Materials Science、High-pressure geophysics and materials、Crystallography and molecular interactions

High-pressure research is a productive route to new structures and emergent properties. However, crucial high-pressure structural information remains highly fragmented across individual publications and heterogeneous computational repositories. This fragmentation creates a major bottleneck for data-driven materials design. To bridge this gap, we introduce the High-Pressure Crystal Structure Database (HPCSD), a traceable, pressure-resolved repository that integrates experimental and theoretical high-pressure structures. HPCSD is constructed from two complementary data streams: elemental high-pressure phases and a searchable configuration space of stable and metastable phases generated via CALYPSO crystal structure prediction. To ensure rigorous comparability, all retained structures underwent re-optimization under a unified density functional theory (DFT) framework , with continuous enthalpy curves systematically generated specifically for the elemental phases across their stability fields. The initial release encompasses 77,346 consistently evaluated structural entries spanning 89 elements. An analysis reveals that pressure-induced polymorphism is ubiquitous and exhibits pronounced family-dependent trends. Structural diversity is strongly influenced by an element's electronic adaptability , with the greatest structural complexity emerging at intermediate rather than highest pressures. By providing standardized, reusable, and rigorously evaluated high-pressure structural data,...