DFT calculations were performed to optimize the cells of graphanol, generate training data for the DPs, and produce reference data to validate the DPs. The Vienna ab initio simulation package (VASP) was used to carry out the DFT calculations. Electron-ion interactions were described using the projected augmented-wave (PAW) method. An energy cut-off for the plane-wave expansion of 520 eV was used and total energy convergence for self-consistent field calculations was set to 10 -6 eV. A k-point mesh not containing the Γ-point with a spacing of 0.4 Å-1 was used. We used the generalized gradient approximation exchangecorrelation functional of Perdew-Burke-Ernzerhof (PBE). Further details are included in the Supporting Information.