The data set also extends beyond neutral molecules. It includes protonation states and tautomers (over 215,000 geometries) to capture various hydrogen attachment possibilities, with contributions from the QM7b data set enriching this aspect. Additionally, salt complexes (over 271,000 geometries) are generated by pairing ChEMBL molecules with common salts, and structures from other databases (JSCH2005, BioFragment Database ) are included to represent a broader range of non-covalent interactions crucial in biological systems. Furthermore, to avoid bias towards large molecules, the data set includes a diverse collection of small molecules (over 94,000 geometries) created using common chemical motifs and further diversified by substituting atoms.