This makes the model robust against changes in the structure and charges of the adsorbate and substrate. Using our high-throughput calculations, we have generated a lot of data for different system sizes of MoS 2 and different concentrations of Li (x). We can simply train any regression model to map the features to the energies. However, this yields very sub-par results. Hence, we adopt a different strategy because we are interested in finding only the variation in energy of the different configurations of Li x ′ MoS 2 starting from a particular Li x MoS 2 . We scaled the DFT energies so that the lowest energy structure was set to zero.