In this step, we have first compared the absolute energies produced by DeepConf and Auto3D to their QM optimized analogues (For, explicit energies and differences of individual ligands, refer Supporting Information). QM optimized structures (model or ideal) represent a single minimum whereas conformer generation algorithms generate many other minima alongside model and ideal structures when the algorithm is initiated with QM optimized ideal structures. These conformers are already reported as ensemble size.