Traj2Relax:,

Zhiyuan Liu1, Quan Qian1,2,3

  • 1School of Computer Engineering & Science, Shanghai University, Shanghai 200444, China.

概括

一个新的框架Traj2Relax通过从模拟轨迹中学习,有效地模拟原子结构放松. 它为材料建模提供了一个物理一致和计算速度更快的替代方案,特别是对于高度扰乱的结构.

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