Ab initio quantum calculations were performed on the MD sampled base pair step configurations to obtain the ground-state electron densities used for training the model. Quantum calculations were performed using psi4 with the DFT hybrid functional PBE0 and the aug-cc-pvdz basis. The outputs from the machine learning model should reflect the same level of theory used to calculate the training data. In principle, the model can be trained on any level of theory.