Here we constructed the fullerene dataset from C 20 to C 60 with a total of 5770 structures. Table lists the number of possible isomers, hexagon rings, C-C bonds, and IPR isomers for each fullerene cage size. The initial structures of fullerenes from C 20 to C 52 with 1249 structures were obtained from the online fullerene database[31], and 1812 isomer structures of C 60 were adopted from the published paper. For the remaining 2709 fullerene structures from C 54 to C 58 , we utilized the program FULLERENE (version 4.5) to generate the initial xyz coordinates and applied a force field specifically designed for fullerenes to optimize them. All the optimized structures from our study can be found in the Supporting Information.