Fullerene Dataset for paper "Extrapolating Beyond C60: Advancing Prediction of Fullerene Isomers with FullereneNet"

Here are DFT optimized fullerene range from C20-C100, and unoptimized structure range from C20-C720.本数据集涵盖经密度泛函理论（DFT）优化的C20至C100区间的富勒烯结构，以及未经过优化的C20至C720区间的富勒烯结构。