In total, the OFF-ON database comprises 75,326 structures, combining both equilibrium and non-equilibrium states. The computational details of the dataset include electronic structure computations and machine learning potential modeling. The baseline energy calculations were performed at the DFTB3 level with the 3ob parameters and D3 dispersion correction, implemented in the DFTB+ software. These results were normalized using multilinear regression models. The reference energy was computed at the PBE0-D3/def2-SVP level using the TeraChem software, and the difference between DFTB and PBE0 energies was used as a correction.