Publication

PhononBench-MP40: a spectrum-resolved benchmark dataset for phonon stability

返回学术发表
PhononBench-MP40: a spectrum-resolved benchmark dataset for phonon stability 论文配图

Wen-Kao Li*, Ze-Feng Gao*#, Zhong-Yi Lu#

Chinese Physics B, 2026, 2026

摘要

In this work, we present PhononBench-MP40, a spectrum-resolved benchmark dataset of Materials Project-derived crystals for workflow-defined phonon stability. The dataset provides 46,899 completed records with paired stability labels and local phonopy spectra, including 16,683 stable and 30,216 unstable records.