Atoms with higher σ tend to have higher 𝜀̅ 𝑓 , validating the use of σ as a selection criterion in the AL process. A threshold of 𝜎 thr. = 0.5 eV/Å was applied, and DFT single-point calculations were performed for structures exceeding this threshold (see During the intensive GCGA sampling process, we collected 1,796 unique surface reconstructions of rutile TiO2(110). In highly dynamic catalytic systems, ensembles of thermally accessible states collectively determine key catalyst properties such as activity, selectivity, and stability . For each composition, a statistical ensemble of surface states was constructed, with populations determined using Boltzmann statistics. Consequently, the ensemble average of any property, such as energy, can be computed by taking the weighted average of that property across the different isomers. unit cell, with the primary difference being a slight structural distortion of a surface Ti atom and its downward shift (see Figure ).