In the case of the (SA) 4 (AM) 4 and (SA) 1 (MSA) 1 (NA) 1 (FA) 1 (AM) 1 (MA) 1 (DMA) 1 (TMA) 1 clusters, the independent/improvement workflows perform similar and yield similar free energy improvements. However, for the (SA) 4 (AM) 1 (MA) 1 (DMA) 1 (TMA) 1 clusters, the independent workflow works slightly better, finding a cluster 0.85 kcal/mol lower in free energy compared to the improvement workflow. This illustrates that the sampling is very sensitive to the configuration used as input for CREST, although it might also be due to the randomness of the dynamic processes in CREST. The reason for the difference might be that the original work's configurational sampling was worse than the independent workflow, yielding a worse starting structure for the CREST sampling within the improvement workflow. We see a massive improvement in the configurational sampling of the (SA) 4 (EDA) 4 clusters by -18/-21 kcal/mol. This is caused by the flexibility of the EDA molecule, which makes it difficult to sample the full configurational space using only ABCluster with rigid molecules.