Here, v i (t) corresponds to the velocities of particles along MD trajectories and N is the number of particles in the simulation box. Finally, PDOS, D(ω) can be obtained with the Fourier transform of C vv as a function of frequency. We used LAMMPS to run MD simulations with the generated MLIPs. The supercell contains 5076 atoms in these simulations and 0.1 fs was used as the time step. Also, 1000 different relative starting points (as v(0))