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ReaxFF-nn: a Reactive Machine-Learning Potential in GULP/LAMMPS and Its Applications in the Thermal Conductivity Calculations of Carbon Nanostructures.

Zhong-Hao Ye, Jia-Hua Liu, Chuan-Guo Chai,Yu-Shi Wen,Shou-Xin Cui,Gui-Qing Zhang,Ke-Jiang Li,Feng Guo,Xiao-Chun Wang

Physical chemistry chemical physics PCCP(2025)

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