Concretely, the ability of JOYCE3.0 to handle molecular scaffolds with increasing flexibility through the automated identification of stiff and soft modes was successfully demonstrated with targets I to III. In all cases, and leveraging the enhanced specificity provided by the new atom type definition, the QMD-FFs accurately captured the target conformational dynamics, both within a local harmonic approximation and across larger displacements. Even when more complex potential energy surfaces are considered -such as those modulated by strong and specific nonbonded intramolecular interactions, as in target IV, or strongly influenced by fluctuations in electronic density, as in target V -the robustness of our protocol enabled reliable descrip-tions. The excellent accuracy observed for the first four benchmarks in reproducing realistic conformations prompted us to test JOYCE3.0 within protocols designed for computational spectroscopy. Also in this context, the QMD-FFs obtained for targets V to VII delivered in all cases a better agreement with experimental results with respect to transferred general purpose descriptions. Moreover, for the last two targets (VI and VII), where transferable databases are unavailable, the JOYCE3.0 protocol successfully provided a complete set of force field parameters, exploiting its capability of handling cases such as transition metal complexes with organic ligands or chromophores in their excited state.