PhononBench: A Large-Scale Benchmark Reveals the Dynamical Stability Challenge in AI-Generated Crystals (IMAGE)

AI for Science

PhononBench: A Large-Scale Benchmark Reveals the Dynamical Stability Challenge in AI-Generated Crystals

Caption

Figure 2. Physical origins of dynamical instability. (a) Instability probability resolved by elemental composition under the −0.1 THz imaginary-frequency threshold. (b) Dependence of instability probability on chemical complexity. (c) Relationship between instability probability and average coordination number. (d) Comparison of instability behavior between metallic and insulating systems. (e–f) Relationship between dynamical instability and thermodynamic formation energy.

Credit

Xiao-Qi Han#, Ze-Feng Gao#, Peng-Jie Guo and Zhong-Yi Lu from Renmin University of China.

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CC BY

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