Figs. show the performance of the final DP 10 model for the test dataset. The MLPpredicted energies and forces show good agreement with DFT; we observe mean absolute errors (MAEs) of 0.3 eV (for energies) and 0.04 eV/ Å (forces). To further test the predictive power of the model, we ran 2 ns MD simulations for all 8 adsorbates at 3 different temperatures using LAMMPS (NVT ensemble, 0.5 fs timestep, 0.2 ns equilibration, 5 repeats).