Temperature and pressure were controlled using the Nosé-Hoover thermostat and barostat, respectively. The damping parameters for temperature and pressure control were 100 fs and 1000 fs, respectively. The structures obtained within the last 10 ps were sampled and used for the structural analysis. The reference simulation with CMD-Du and CMD-Wang followed the same procedure as NNMD. All NNMD simulations were performed with the LAMMPS code.