NEP potential training and testing files for monolayer quasi-hexagonal-phase fullerene (qHPF)
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https://zenodo.org/record/7018572
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资源简介：
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).
创建时间：
2022-08-24
