发表机构
School of Physics and Key Laboratory of Quantum State Construction and Manipulation (Ministry of Education), Renmin University of China（中国人民大学物理学院及量子态构建与调控教育部重点实验室）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
研究针对计算材料筛选中虚声子模式瓶颈，提出PhononBench-MP40数据集，源于47969个MP40任务，含4类记录。通过科学数据银行公开，配套GitHub仓库提供代码等，为相关研究提供可审计参考。
AI 中文摘要
虚声子模式仍是计算材料筛选中的实际瓶颈，因为看似合理的结构在所选工作流程下可能局部动态不稳定。本文提出了PhononBench-MP40，这是一个基于材料项目晶体的光谱分辨基准数据集，用于工作流程定义的声子稳定性。该数据集始于47969个MP40工作流程任务，提供46899条带有配对稳定性标签和局部声子YAML光谱的完整记录，包括16683条稳定记录和30216条声子不稳定记录。另有1067次弛豫失败单独报告。数据集通过科学数据银行公开可用，配套GitHub仓库提供计算代码和轻量级访问工具。PhononBench-MP40为工作流程定义的稳定性分类、最低频率分析、阈值研究和失败感知分类提供了可审计的参考。
英文摘要
Imaginary phonon modes remain a practical bottleneck in computational materials screening because otherwise plausible structures can be locally dynamically unstable under a chosen workflow. Here we present PhononBench-MP40, a spectrum-resolved benchmark dataset of Materials Project-derived crystals for workflow-defined phonon stability. The dataset starts from 47,969 MP40 workflow tasks and provides 46,899 completed records with paired stability labels and local phonopy YAML spectra, including 16,683 Stable records and 30,216 completed-phonon unstable records. A further 1,067 relaxation failures are reported separately rather than merged into the completed phonon denominator. The release centers on the local YAML spectrum: the stability label, the lowest sampled frequency and any threshold-dependent relabeling are derived from that spectrum. The dataset is openly available through Science Data Bank at https://doi.org/10.57760/sciencedb.38735. A companion GitHub repository provides the calculation code and lightweight access utilities. PhononBench-MP40 provides an auditable reference for workflow-defined stability classification, minimum-frequency analysis, threshold studies and failure-aware triage, while keeping the reference workflow, data schema and interpretation boundaries explicit.
Comments18 pages, 3 figures, includes Supplementary Information
