In Figure we can see that the ML model performs equally well over different system sizes i.e Mo 36 S 71 and Mo 64 S 128 . This result is highlighted better in Figure in which multiple different system sizes and concentrations have been taken, The ML model shows significant generalizability over the MoS 2 dataset. However, to put forth a pre-trained ML model would require the model to be robust against changes in the charge analysis scheme. The training and testing set has been made using DDAPC charge analysis, we redo the Li 1 Mo 16 S 32 and Li 3 Mo 16 S 32 calculations using Bader charge analysis(Figure ) which shows identical results as DDAPC.