The second stage focused on generating a range of molecular conformations to capture out-of-equilibrium effects. This was achieved through molecular dynamics (MD) simulations, where for each of the 7,869 structures, 5 ps MD trajectories were initiated from geometries optimized using DFTB. These simulations resulted in over 2 million new geometries. The dataset was subsequently refined using the farthest point sampling (FPS) algorithm, which selected the most diverse conformations from the MD trajectories. This process led to the inclusion of 67,457 unique out-of-equilibrium structures in the database.