The relaxed gas-phase molecules were then placed on the ontop, bridge, fcc and hcp sites on the (111) surface and relaxed with the OCP calculator with the pre-trained GemNet-OC-L-F 28 model until the atomic forces were under 0.05 eV/ Å. All the unique sites on the (211) surfaces were identified by Pymatgen, and relaxed by the same OCP calculator.