In the QM calculations, we used Gaussian 16 software with the WB97X/6-31G* level since ANI-2x is trained at this DFT level. Custom Python scripts along with Openbabel and RDKit were used extensively in RMSD calculation, file conversion and conformer generation processes. Corresponding GitHub repositories have been used in Auto3D calculations. The atomic simulation environment (ASE) was used in our custom script for the energy minimizations.