In Table , we list the QRNN calculated lattice parameters for C 6 , LiC 12 , and LiC 6 . The lattice parameters from QRNN match well with both the results from the rVV10 functional and experiments, except the a lattice parameter of LiC 6 , which exhibits an error of 0.143 . However, as Li intralayer diffusion barrier is more dependent on the c lattice parameter, we do not expect the error on the a lattice parameter prediction greatly impacts intralayer Li diffusivity. As mentioned in Section From the identified ground state structures on the convex hull, we calculated the voltage profile for the Li x C 6 system as a function of Li content using Eqn. 2. Figure shows the comparison between the experimental voltage profile of Li x C 6 and the ones calculated by DFT and QRNN as well as a previously reported DFT result . The tile lines in the convex hull plot represent the twophase regions, which are illustrated by the plateaus of the voltage curves. It can be seen that our DFT calculated voltage profile has an excellent agreement with the experimental result and is more accurate than the previous DFT result, both in terms of the calculated voltage values and the phase transitions. While our QRNN-predicted voltage curve provides accurate voltage values, it only captures one phase transition, as QRNN predicts a single intermediate ground-state structure on the formation energy convex hull. It should be pointed out that a stage 2 LiC 12 is only 3.98 meV per formula unit (fu) higher than the convex hull, which is within the formation energy RMSE at 5.69 meV/fu calculated by our QRNN model. The voltage profile for the Li x C 6 system calculated by DFT and QRNN model. An experimental and a previously reported DFT voltage curves are plotted for comparison. Li diffusion in pristine graphite is restricted to two-dimensional intralayer diffusion. Our calculated diffusion barriers are in good agreement with previously reported values calculated by PBE D3-BJ. The higher diffusion barrier in Pathway 1 is due to the repulsive short-range Li-Li interactions, which reduces Li mobility at a higher Li content. The QRNN calculated diffusion barriers for Pathway 1 to 4 are 0.50 eV, 0.41 eV, 0.39 eV and 7.74 eV, which are in excellent agreement with our DFT calculated values.