In this study, we simulated Li intralayer diffusion in bulk graphite without any defects. To calculate the Li diffusivity, classical MD simulations for the Li x C 6 compounds at different stages, Li contents and temperatures were performed using the trained QRNN model in the MD package Desmond (2024-3). In this study, we considered four different stages of Li x C 6 compounds with n = 1, 2, 4, and 1L. The Li diffusion in stage 3 structures were approximated by that of stage 4 structures, as Li-Li interactions in the Li x C 6 system are well-represented by repulsive short-range pair interactions Except for stage 1L and the previous three structures, we only placed Li vacancies in one Li layer for the other 18 structures to approximate the presence of two-phase co-existence between different stages. For example, Li 0.82 C 6 exhibits both stage 1 and 2 region in its structure. For each MD run, we set the time step to 2 fs, and dumped the trajectory every 1 ps. To equilibrate the structure at each temperature, we ran 1 ns MD simulation in the NPT ensemble, and then we averaged the density over the last 0.5 ns trajectory and selected the structure whose density was closest to the average as the equilibrated structure. We also checked the density convergence by running a 20 ns NPT MD simulation, and we found that the density was well converged after 0.5 ns (see Figure ). To perform diffusion analysis, we ran MD simulations in NVT ensemble for 3 ns at high temperature conditions (500 < T ≤ 900 K) and up to 70 ns at low temperature conditions (300 ≤ T ≤500 K). From the obtained MD trajectories, the self-diffusion coefficients (D) were estimated by a linear fitting of the mean squared displacement (MSD) of all Li ions over time using the Einstein relation: 29