So far, we have constructed a comprehensive dataset of C 20 -C 60 fullerenes with 5770 structures and provided 12 DFT-level accurate fundamental properties, including E b , E g , and logP. Previous studies have shown that the IPR can be employed to identify a set of stable isomers among all possible isomers for a given fullerene size. Additionally, topological indices such as the first moment pentagon signature P 1 and the second moment hexagon signature H 2 have also been used