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Crystoria: A Large-Scale Crystal Dataset Linking Thermodynamic and Dynamical Stability for Materials AI

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Crystoria: A Large-Scale Crystal Dataset Linking Thermodynamic and Dynamical Stability for Materials AI 论文配图

Ke-Xin Pang, Ze-Feng Gao#, Yan Gao#, Zhong-Yi Lu#

Arxiv, 2026

摘要

Crystoria connects thermodynamic and dynamical stability across 2,649,640 inorganic crystal structures spanning 89 elements and 219 space groups. Combining standardized structural identities, machine-learning-accelerated relaxation, and phonon-based screening, it identifies 1,793,353 dynamically stable structures under the stated screening protocol. The open dataset supports physically informed crystal generation, stability prediction, and materials discovery.