Computational Methodology: The researchers selected a subset of 7,165 molecules from GDB-13 with atomization energies ranging from -800 to -2000 kcal/mol. This subset encompasses molecules with features like double and triple bonds, cycles, and various functional groups including carboxy, cyanide, amide, alcohol, and epoxy groups. In addition, only constitutional isomers (molecules with different chemical bond arrangements) were included and conformational isomers were excluded. For calculations, researchers first used Open Babel software to generate 3D structures for each molecule from the subset. Next, they employed DFT calculations with PBE functional/tier2 basis set implemented in the FHI-aims code to calculate the atomization energy for each molecule with high accuracy.