The purpose of using this method is to filter out conformers that are similar in regions of the chemical space defined by the atomic structure, total energy E tot and many-body dispersion (MBD) energy E MBD . We have here considered E MBD due to its relevance in the definition of stability rankings in large molecules and molecular crystals . Accordingly, our initial step involves determining clusters that consist of conformers exhibiting a root-mean-square deviation (∆R) between their structures of less than 1.5 Å. ∆R is computed with the help of DockRMSD tool 66 . After clustering the conformers, we obtained E tot and E MBD of all conformers per cluster via single-point calculations using third-order self-consistent charge density functional tight binding (DFTB3) supplemented with a treatment of many-body dispersion (MBD) interactions , making use of 3ob parameters . Then, we select the conformers with the most distinct values of both energies (i.e., E tot > 0.24 eV and E MBD > 0.048 eV) per cluster, see Fig. . This exemplifies a new approach for selecting conformers of large molecules within chemical space, utilizing an in-depth analysis of their electronic properties. To showcase its efficacy, we have considered only 1, 653 molecules (≈ 60% of total initial unique molecules) with up to 54 non-hydrogen atoms (N ≤ 92), reducing the number of conformers for these molecules from 280, 182 to 59, 783.