Indeed, the principal component analysis (PCA) is conducted on the 23, 838 and the selected 1, 836 configurations using the 9/16 Another unique feature of the MORE-Q dataset is the calculation of the work function, φ , for the SUB and CPLX systems (see details in "Methods" section). φ and the change in work function upon adsorption, ∆φ , are relevant factors in evaluating the sensing performance via the analysis of the electronic responses . Indeed, ∆φ has already been used as an indicator for the detection of halogen ions in self-assembled alkylammonium halide monolayer-modified substrates . Li et al. also conducted systematic density functional theory (DFT) calculations on ten small molecules on the WO 3 substrate, evaluating their sensitivity and selectivity using ∆φ . Similarly, recent computational studies have highlighted the critical role of work function calculations in sensor applications , underscoring the significance of this electronic property in molecular sensing.