We also investigated a series of geometric measures, as described in section 2.4, and their correlations with fundamental properties. The coefficient of determination R 2 from linear fitting between geometric measures and fundamental properties can be found in Table . Across the entire fullerene dataset, d, κ, and A/V ratio exhibit strong linear correlations with fullerene binding energy E b , with R 2 values of 0.946, 0.839, and 0.878, respectively (Figure )). Other geometric measures, including F asym , V, A, and D IP Q , which assess the sphericity of the cage, exhibit a dependence on the fullerene size, as evident from the clustering of E b values across various fullerene sizes (Figure (b,d,e,g)). For example, when considering only the 1812 C 60 isomers, the R 2 values of E b fitted with F asym , V, A, and D IP Q are 0.714, 0.85, 0.627, and 0.875, respectively (Table and Figure )), consistent with previous findings . These findings align with the observation that fullerene cages with larger volumes and more spherical shapes undergo reduced strain, leading to enhanced stability. However, it is crucial to note that this linear relationship does not extend uniformly across groups of fullerenes with differing sizes. When considering the entire fullerene dataset, these R 2 values decrease to 0.092, 0.721, 0.595, and 0.707 (Table and Figure )).