Furthermore, we show that these NN models will be very useful for application in configurational samplings of larger molecular clusters, as the atomic error contribution remains constant with increasing cluster size. While single-point energy evaluation at a high-level QC level for large clusters, with ten or more molecules, takes hours and often more than a day, the same evaluation with NN is nearly instant (∼seconds). We demonstrated this by comparing B97-3c and the NN model and showed the model's ability to optimize geometries and reproduce the B97-3c close-to-equilibrium structures.