The ANI-1 data set provides a comprehensive collection of DFT total energy calculations of small organic molecules, encompassing approximately 20 million non-equilibrium conformations of 57,462 molecules. ANI-1 data set was used to train the general-purpose ANI-1 potential. Computational Methodology: The creation of the ANI-1 data set involved a multi-step process including molecule selection, geometry optimization, and normal mode sampling. Initially, the GDB-11 database was used as the source, containing organic molecules with up to 11 heavy atoms (C, N, O, F). A subset of 57,947 molecules with 1-8 heavy atoms limited to C, N, and O was chosen. RDKit software was employed to generate 3D conformations, ensuring neutral charge and singlet electronic ground state.