Searcharxiv⌕ Search

arXiv subjects

Qingchang Wang

Publications and source records attributed to Qingchang Wang.

2 recordsLinked to original sources
arXiv2026

High-Pressure Crystal Structure Database

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, HPCSD establishes a robust infrastructure to accelerate experimental phase identification, facilitate cross-study thermodynamic comparisons, and support the development of machine-learning interatomic potentials and generative models for high-pressure systems.

cond-mat.mtrl-sci↗
arXiv2024

CrystalFlow: A Flow-Based Generative Model for Crystalline Materials

Deep learning-based generative models have emerged as powerful tools for modeling complex data distributions and generating high-fidelity samples, offering a transformative approach to efficiently explore the configuration space of crystalline materials. In this work, we present CrystalFlow, a flow-based generative model specifically developed for the generation of crystalline materials. CrystalFlow constructs Continuous Normalizing Flows to model lattice parameters, atomic coordinates, and/or atom types, which are trained using Conditional Flow Matching techniques. Through an appropriate choice of data representation and the integration of a graph-based equivariant neural network, the model effectively captures the fundamental symmetries of crystalline materials, which ensures data-efficient learning and enables high-quality sampling. Our experiments demonstrate that CrystalFlow achieves state-of-the-art performance across standard generation benchmarks, and exhibits versatile conditional generation capabilities including producing structures optimized for specific external pressures or desired material properties. These features highlight the model's potential to address realistic crystal structure prediction challenges, offering a robust and efficient framework for advancing data-driven research in condensed matter physics and material science.

cond-mat.mtrl-sci↗