The first check for tmQM wB97MV was to see whether the odd predictions seen in Figures , and 2d persisted with the improved functional and basis set. Plots comparable to those, i.e. parity plots for predictions on the training data for models trained on 80% of the entire tmQM wB97MV dataset, are shown in Figures and. From these plots, it is seen that, compared to tmQM, models with the same hyperparameters typically have a better MAE, an improved R 2 , and a higher energy within threshold. Most importantly, the region of underprediction, which was present when training on tmQM, is no longer present , and 2d, it is seen that the regions of poorly predicted structures are no longer present and that evaluation metrics improve.