The ∇ 2 DFT data set provides a comprehensive collection of approximately 16 million conformers for around 2 million drug-like molecules, featuring 8 atom types (H, C, N, O, Cl, F, Br) and up to 62 atoms. It is an extension of the original ∇DFT data set , offering energies, forces, and various other properties calculated at a reasonably accurate DFT level for a wide range of molecules. Additionally, the data set includes relaxation trajectories for numerous drug-like molecules. Based on the Molecular Sets (MOSES) data set , ∇ 2 DFT contains around 1.93 million molecules with atoms C, N, S, O, F, Cl, Br, and H, 448,854 unique Bemis-Murcko scaffolds , and 58,315 unique BRICS fragments .