Fig. shows the correlation between the NN predicted atomic forces of the final reference dataset and that calculated by DFT. The root means square error (RMSE) is only 0.52eV/Å, considering that there are a large number of atomic and molecular collisions during the simulation, and some atomic forces can be as high as dozens of eV/Å, the accuracy of the NN model is encouraging. The RMSE of the potential energies of the final reference dataset calculated by NNPES and DFT method is only 0.026eV/atom.