Data and code supporting the paper "Competing adsorption of H and CO on Pd-alloy surfaces: Mechanistic insight into the mitigating effect of Cu on CO poisoning"

Technical details are provided in Pernilla Ekborg-Tanner and Paul ErhartCompeting adsorption of H and CO on Pd-alloy surfaces: Mechanistic insight into the mitigating effect of Cu on CO poisoning Acta Materialia 316, 122507 (2026) doi: 10.1016/j.actamat.2026.122507 MLIP models Models based on the neuroevolution potential (NEP) architecture are provided in the nep-*.txt files.

The "full" model has been trained against all available data whereas the "split" models have been trained against a random selection of 90% structures from the available structures. Models based on the MACE architecture are provided in the MACE-*.model files. CE models Models are provided for (111), (110), and (100) surfaces in the *.ce files along with reference structures in the *.xyz files Reference data Reference data from DFT calculations is provided in the reference-structures.db file, which is a sqlite database generated using the ase package.