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PhononScore: a phonon-aware scoring function for dynamical stability

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PhononScore: a phonon-aware scoring function for dynamical stability 论文配图

Xiao-Qi Han, Ze-Feng Gao#, Zhong-Yi Lu#

Arxiv, 2026

摘要

In this work, we propose PhononScore, a phonon-aware scoring function for crystal generation that directly predicts a unified dynamical-stability score from crystal structures, enabling second-level stability-aware reranking without explicit phonon calculations. The online PhononScore platform is available at http://phononbench.cn/phononscore/.