Fig. 7.

Distribution of interatomic distances between heavy atoms in each dataset. A configuration with n heavy atoms contributes with n(n−1)/2 distances in the count. On the y-axis; the log frequency of interatomic distance, normalized between 0 and 1 for comparison as datasets vary in size. On the x-axis; distance given in units of r₀ where r₀ is the equilibrium bond length for a single bond between the smallest possible stable molecule that can be made with the atoms in question. In blue; Transition1x. In yellow; ANI1x. In green; QM9x, recalculated using our level of theory.