ANI-1 data set: 20M DFT energies for non-equilibrium small molecules

Contains more than 20 million non-equilibrium conformations and density function theory (DFT) energies for small molecules. The molecules contain between 1 and 8 heavy atoms. The DFT calculations were carried out with the wb97x density functional with the 6-31g(d) basis set. Possible use cases include development of machine learned potentials.