Figure shows the HOMO energies of all PEDOT conformers found in a trajectory of a single PEDOT oligomer compared to DFT computed values. A scatter plot of the same data is shown in Figure . We find a high degree of correlation, indicating that the neural network trained only on conformers seen in the last snapshot predicts with high accuracy also for other timesteps. Figure shows the energy disorder parameters in the last snapshot computed with DFT and predicted with the NN. We see a small underestimation of the NN predicted disorder parameters, that can in principle be corrected with a linear function. However, as the deviations are smaller than the main effect shown in the main text, we chose not to correct the disorder parameters obtained with a neural network.