Figure shows the DOS and LL calculated based on "melt" (solid line) and "soup" (dashed line) models. The former property is recognised as determining charge carrier mobility in amorphous semiconductors, where charge transport is modelled by variable-range hopping between localised states, and the latter property (an orbital localisation measure) is hence useful as a predictor of mobility in these materials. As can be seen, a great agreement between the two calculations exists. This indicates that the two dominant factors determining electronic structure properties, i.e., chain conformation and electrostatic environment, can be accurately captured by the "soup" method, despite some clear differences observed in the inter-chain interactions between the "melt" and "soup" samples. Although the "soup" method is generally successful in replicating the properties calculated from "melt" models, the degree of agreement between the two differs slightly for different polymers. For instance, the "soup" method gives an almost identical prediction for the DOS and LL of DPP-based polymers modelled by "melt" approach while for those containing BT as the acceptor, a larger degree of mismatch can be seen. However, the difference between polymers is considerably larger than the difference between the two methods, which, by definition, identifies the "soup" as a predictive method. As discussed in the introduction, the availability of a homogenous set of simulations is helpful in extracting interesting structure-property relationships. For instance, these simulations allow the separation of the effect of the electrostatic disorder and conformational disorder on electronic structure properties of SCPs. Calculating the DOS of the five polymers in the absence of the surrounding charges (see Figure ), we notice that the later have a very