Supplementary Material

Supplementary material comprising Tables S1-S2 and additional figures. Table S1 summarizes the empirical force field parameters (masses, equilibrium bond lengths, and bond force constants) for the ten diatomic molecules used in this work. Table S2 reports energy-drift statistics for MAMD trajectories started at staggered activation times. The figures provide detailed test-set error analyses for the 3vR0, 3uR0, and DuR0 feature sets, representative examples of unstable 3uR0 energy behavior, illustrative input signals for the LSTM models, and high-resolution MAMD energy profiles for H2 and I2.

本研究的补充材料包含表S1至表S2及额外附图。表S1汇总了本研究所用10种双原子分子的经验力场（empirical force field）参数，涵盖原子质量、平衡键长与键力常数。表S2给出了以错开激活时间启动的MAMD轨迹的能量漂移统计数据。附图包含针对3vR0、3uR0与DuR0特征集的详细测试集误差分析、3uR0能量不稳定行为的典型示例、长短期记忆网络（Long Short-Term Memory, LSTM）模型的示例输入信号，以及H₂与I₂的高分辨率MAMD能量分布图。