A. Evaluating CONFPASS priority lists 1. Evaluation methods a. The DFT list We utilized the DFT dataset, where all FF structures were reoptimized at the DFT level, to test and investigate how close CONFPASS gets to the complete analysis after re-optimizing only a fraction of the FF structures. FF structures that lead to duplicate conformers at the DFT level should be least prioritized. A workflow was built and used to derive the DFT list from the conformational searching output of a molecule (Figure ). The conformers are given an index according to the internal energy at the FF level (ΔU(FF)). Firstly, DFT optimizations were conducted on all conformers in accordance with the DFT dataset described in 'Methodologies 1. Data Gathering'. Root-meansquare deviation (RMSD) calculations were performed with the GetBestRMS function under the rdkit.Chem.rdMolAlign module to compare the DFT structure on all non-H atoms of each pair of conformers. If the RMSD value is less than 0.005 Å, the pair of conformers would be considered as having the same structure. DFT conformers with the same structure were grouped into the same clusters. The clusters and the conformers within the clusters were arranged based on their ΔG values at the DFT level (ΔG(DFT)), which led to conformer clusters at the DFT level. The range of ΔG(DFT) within a cluster is usually less than 0.1 kcal mol -1 . The DFT lists were constructed from conformer clusters at the DFT level. In the DFT lists, conformers with the lowest ΔG(DFT) within each cluster were prioritized over others. The above process was repeated for 150 molecules in the DFT dataset. Proposed priority lists from FF structures were compared to the DFT list and conformer clusters at the DFT level, for evaluation. The global minimum test and bins test were established and conducted to measure how well priority generation approaches prioritize the most stable conformers and unique conformer structures, respectively.