Molecular dynamics simulations are used to calculate the self-diffusivities of several Agbound adsorbates. LAMMPS 57 is used as the MD simulation engine as it interfaces smoothly with DeepMD-kit. Specifically, we perform 2 ns NVT MD simulations (0.2 ns equilibration, 0.5 fs timestep) at three different temperatures (300 K, 350 K and 400 K). The resulting unwrapped coordinates are used to calculate a windowed mean square displacement (MSD) as a function of all possible lag-times using equation 2. Here, ⃗ r i refers to the positions of the atoms at time t, m is the lag-time (m < m max , the length of the MD trajectory), and N is the maximum number of possible lag times. This averaging strategy mitigates the MSD fluctuations that arise due to the small number of diffusing species in our system. All MSD-based analyses use the open-source MDAnalysis toolkit. M SD(m