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Updated: Jun 29, 2025

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向可转移的经验价值债券:使经典力场变得有反应性

Alice E A Allen1,2, Gábor Csányi3

  • 1Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.

The Journal of chemical physics
|March 25, 2024
PubMed
概括

神经网络现在可以使用反应SMILES字符串预测经验价值键 (EVB) 模拟的参数. 这消除了对量子力学计算的需求,使得用经典力场进行反应性原子模拟成为可能.

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