The reproducibility of experimental data for NNMD and DFT-MD-derived structures was comparable. The glass density and B 4 population for the simulated glass were also compared with experimental data (Table ). No density data are shown for DFT-MD because the DFT-MD simulation was performed with the experimental density under the NVT ensemble. The density and B 4 population for the NNMD-derived glass showed the best agreement with experimental and DFT-MD results among the simulations. These results were supported by the RMSE score calculated from the S(Q) results, which is a good index for the reproducibility of real glass.