PhononBench：基于声子的大规模晶体生成动力学稳定性基准测试平台

PhononBench:A Large-Scale Phonon-Based Benchmark for Dynamical Stability in Crystal Generation

December 24, 2025

作者: Xiao-Qi Han, Ze-Feng Gao, Peng-Jie Guo, Zhong-Yi Lu

cs.AI

摘要

本研究推出PhononBench——首个针对AI生成晶体动态稳定性的大规模基准测试平台。基于近期开发的MatterSim原子间势函数（在逾万种材料的声子预测中达到DFT精度水平），PhononBench对六种主流晶体生成模型产生的108,843个晶体结构实现了高效大规模声子计算与动态稳定性分析。该基准测试揭示了当前生成模型在确保动态稳定性方面的普遍局限：所有生成结构的平均动态稳定率仅为25.83%，表现最佳的MatterGen模型也仅达41.0%。进一步案例研究表明，在属性定向生成（以MatterGen的带隙条件生成为例）中，即便在0.5 eV的最佳带隙条件下，动态稳定率仍低至23.5%。在空间群控制生成中，高对称性晶体表现出更好的稳定性（如立方晶系可达49.2%），但所有受控生成的平均稳定率仍仅为34.4%。本研究的另一重要成果是甄别出28,119个在全布里渊区具备声子稳定性的晶体结构，为未来材料探索提供了大量可靠候选体系。通过建立首个大规模动态稳定性基准，本研究系统揭示了晶体生成模型的现存不足，为其朝向设计物理可存在材料的发展提供了关键评估标准与指引。所有模型生成的晶体结构、声子计算结果及PhononBench开发的高通量评估工作流将公开于https://github.com/xqh19970407/PhononBench。

English

In this work, we introduce PhononBench, the first large-scale benchmark for dynamical stability in AI-generated crystals. Leveraging the recently developed MatterSim interatomic potential, which achieves DFT-level accuracy in phonon predictions across more than 10,000 materials, PhononBench enables efficient large-scale phonon calculations and dynamical-stability analysis for 108,843 crystal structures generated by six leading crystal generation models. PhononBench reveals a widespread limitation of current generative models in ensuring dynamical stability: the average dynamical-stability rate across all generated structures is only 25.83%, with the top-performing model, MatterGen, reaching just 41.0%. Further case studies show that in property-targeted generation-illustrated here by band-gap conditioning with MatterGen--the dynamical-stability rate remains as low as 23.5% even at the optimal band-gap condition of 0.5 eV. In space-group-controlled generation, higher-symmetry crystals exhibit better stability (e.g., cubic systems achieve rates up to 49.2%), yet the average stability across all controlled generations is still only 34.4%. An important additional outcome of this study is the identification of 28,119 crystal structures that are phonon-stable across the entire Brillouin zone, providing a substantial pool of reliable candidates for future materials exploration. By establishing the first large-scale dynamical-stability benchmark, this work systematically highlights the current limitations of crystal generation models and offers essential evaluation criteria and guidance for their future development toward the design and discovery of physically viable materials. All model-generated crystal structures, phonon calculation results, and the high-throughput evaluation workflows developed in PhononBench will be openly released at https://github.com/xqh19970407/PhononBench