Beyond the initial equilibrium structures, the researchers implemented two techniques to create a diverse set of geometries. The first technique, Wigner sampling, considers the zero-point energy of molecules to generate a broader range of configurations compared to classical simulations. This method uses the optimized geometries and harmonic frequencies obtained in step one to create an ensemble of non-equilibrium structures based on a Wigner probability distribution. For each molecule, 100,000 geometries were generated, ensuring a good distribution across different conformers.