The median mean absolute percent error (MAPE) was calculated from the energy values ranging from r 0 ± 0.25 Å for the molecules to determine how accurate and precise the ML predicted energies are. Since the ANI-1 training set samples harmonic displacements around the r 0 (e.g., Figure ) this range corresponds mostly to interpolation. Comparisons for repulsive short-range and attractive long-range interactions -extrapolations outside the training range are compiled in Table . The r 0 evaluation criteria considered whether the method correctly predicted the DFT equilibrium bond length to be the lowest energy bond length. Additional evaluation criteria included the qualitative prediction of a repulsive wall, anharmonic long range interactions, and if there were incidences of additional minima past 2 Å.