simulations of clusters at a significantly lower computational cost. We used the NN model from the previous section trained on SA-AM to demonstrate this on a 100 ps long MD simulation. The simulations are performed using the Atomic Simulation Environment (ASE ), with a timestep of 0.1 fs, the Nosé-Hoover thermostat with friction frequency of 0.01 fs Figure illustrates the time evolution of the electronic binding energy. 100 uniformly sampled (every 1 ps step) structures were recalculated at the B97-3c level to further validate the model. Figure shows a high correlation between NN-modeled and QC-re-calculated energies. A similar satisfactory correlation is observed for the force components (see SI-4). At the low temperature (300 K), the MAE of 0.24 kcal/mol is similar to errors observed during the comparison for structures from Wu et al. (see Figure ). With higher temperature (450 K), the model performance is decreased and the MAE of 0.46 kcal/mol is almost twice as large as the MAE at the lower temperature. This can be attributed to the difference in data generation, and higher accuracy can be gained by expanding the database with appropriate structures. In other words, the training database was constructed by extracting structures from a short MD simulation at 300 K at GFN1-xTB (see section 2.1), but MD simulations on the B97-3c potential energy surface and even at the higher temperature of 450 K will visit untrained parts of the configurational space. When we experimented with simulations at temperatures of 500 K or more, we experienced frequent simulation failures due to molecule fragmentation caused by inaccurate NN modeling. Nevertheless, below 500 K, the molecular cluster integrity remains unchanged during these simulations.