Supplementary Information

This supplementary information document contains the following: 1. Validation of the Neural Network Machine Learning Potential (Figure S1) 2. Adsorption energies and structures of metal tetramers in different 4-atom configurations on TaN (Table S1, Figure S2 - S5) 3. Change in vertical position of metal atoms in 15 ps aiMD simulation to assess 2D vs. 3D Morphology of Cu, Co and Ru on TaN (Figure S6 - S8) 4. Total energy plots from 15 ps aiMD simulation of Cu, Co and Ru on TaN (Figure S9) 5. Plots of the number of atoms in each metal layer for Cu, Co and Ru on TaN after 15 ps aiMD simulations (Figure S10 - S12) 6. Density of states for deposited metals on TaN (Figure S13) 7. Partial charge of metal clusters on TaN (Figure S14) 8. Change in vertical position of metal atoms in 5 ns ML-MD simulations to assess equilibrium dynamics (Figure S15 - S17) 9. Total energy plots from 5 ns ML-MD simulation of Cu, Co and Ru on TaN (Figure S18) 10. Plots of the number of atoms in each metal layer for Cu, Co and Ru on TaN after 5 ns ML-MD simulations (Figure S19)