NEP potential training and testing files for monolayer quasi-hexagonal-phase fullerene (qHPF)

This dataset contains the force-field parameter files and reference dataset described in the manuscript "Atomistic insights into the mechanical anisotropy and fragility of monolayer fullerene networks using quantum mechanical calculations and machine-learning molecular dynamics simulations" (to be published). The format of nep.in file is compatible with the GPUMD 3.3.1 (https://github.com/brucefan1983/GPUMD/releases/tag/v3.3.1).本数据集包含手稿《基于量子力学计算与机器学习分子动力学模拟探究单层富勒烯网络的力学各向异性与脆性》（待发表）中所述的力场参数文件与参考数据集。其中，nep.in 文件的格式与 GPUMD 3.3.1 版本兼容，相关下载地址为：https://github.com/brucefan1983/GPUMD/releases/tag/v3.3.1。