In terms of elements (Figure ), MPcules is skewed towards organic molecules containing C, H, N, and O. In large part because of the previous LIBE and MADEIRA datasets, there are many (>10,000) molecules containing F, Li, Mg, and S. While we do believe that MPcules is relatively diverse in terms of elements and chemical formulas, there are obviously many opportunities to expand its coverage through the addition of molecules containing B, P, halogens (e.g. Cl and Br), Si, or transition metals.