To further emphasize the value of the above MD simulations, Fig. compares the adsorbate surface density histograms for all 8 diffusing species obtained from 2 ns MD simulations performed at 400 K. Here, the adsorbate surface density is calculated by analyzing the MLP/MD trajectories and averaging the site occupancy using a 0.57 Å × 0.57 Å grid. We observe that atomic species such as C, H and O remain localized to the 3-fold sites, with lower occupancy of the bridge sites, and an almost complete exclusion of the on-top positions. In contrast, other species (e.g., methyl, hydroxyl and ethyl) diffuse more freely across the entire surface. These trends, which are correlated with the denticity of the adsorbates, suggest that the diffusion of (say) methyl on Ag(111) could follow several different pathways. On the other hand, the diffusion of O and other atomic adsorbates is largely limited to an activated hoping step across the bridge sites. As hTST/NEB-based diffusivity calculations have historically focused on specific diffusion pathways, these results could have important implications on the accuracy of hTST/NEB estimates, especially for weakly-bound species such as methyl.