arXiv:2512.21227cond-mat.mtrl-scics.AI2025-12被引 5

首个大规模晶体动态稳定性基准,揭示生成材料大多不稳。

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

  • 用高效势函数实现百万级晶格的快速声子计算
  • 生成晶体平均仅32.15%动态稳定,顶尖模型也仅45.05%
  • 提供在线服务,支持分钟级声子预测,适合材料生成研究者

近年来,生成式人工智能在晶体材料设计中取得显著进展,涌现出基于图神经网络、扩散模型和大语言模型的方法。现有评估多采用稳定-唯一-新颖(S.U.N.)框架,但主要依赖热力学判据,未能充分反映材料实际存在所必需的动态稳定性。动态稳定性由声子谱计算决定,是材料可合成与持久性的关键,但高计算成本限制了其大规模应用。本文提出PhononBench,首个面向生成晶体的动态稳定性大规模基准。借助最近发展的MatterSim原子间势函数,在超过10,000种材料上达到密度泛函理论(DFT)级别的声子预测精度,实现了对7个主流晶体生成模型产生的133,838个晶格结构的高效声子计算与动态稳定性分析。结果显示:当前生成模型普遍缺乏动态稳定性——在-0.1 THz声子频率阈值下,平均动态稳定性率仅为32.15%,表现最优的MatterGen模型也仅达45.05%。此外,共识别出32,995个在严格-0.001 THz阈值下全布里渊区稳定的晶格。配套网页服务(http://phononbench.cn/)可实现分钟级超快速声子预测。

原文摘要 · Abstract (English)

In recent years, generative artificial intelligence has made significant advances in the design of crystalline materials, giving rise to approaches based on graph neural networks, diffusion models, and large language models. Existing evaluations commonly follow the stability-uniqueness-novelty (S.U.N.) framework, where stability is primarily assessed using thermodynamic criteria, which do not fully capture the dynamical stability essential for a material's practical existence. Dynamical stability is a key determinant of whether a material can be synthesized and persist, with phonon spectrum calculations serving as the standard for its evaluation. However, the high computational cost of such calculations has prevented large-scale assessment of dynamical stability in generated crystals. 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 density-functional-theory (DFT)-level accuracy in phonon predictions across more than 10,000 materials, PhononBench enables efficient phonon calculations and dynamical-stability analysis for 133,838 crystal structures generated by 7 leading crystal generation models. PhononBench reveals a widespread limitation of current generative models: unless otherwise specified, all reported dynamical-stability metrics are evaluated at a phonon-frequency threshold of -0.1 THz, with the average dynamical-stability rate across all generated structures being only 32.15%, and the top-performing model, MatterGen, reaching just 45.05%.In addition, we identify 32,995 crystal structures that are phonon-stable across the entire Brillouin zone under a strict threshold of -0.001 THz. In addition, a web-based service is accessible at http://phononbench.cn/, enabling minute-level ultra-fast phonon predictions.

晶体生成动态稳定声子计算AI材料

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