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" doi-10-5281-zenodo-17670909-0 https://doi.org/10.5281/zenodo.17670909 Swedish National Data Service Svensk nationell datatjänst Landing page 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" doi-10-5281-zenodo-17670909-0 https://doi.org/10.5281/zenodo.17670909 Erhart, Paul Swedish National Data Service Svensk nationell datatjänst Landing page This record contains machine-learned interatomic potential (MLIP) and cluster expansion (CE) models for the AuCuPd:CO,H system along with reference data from density functional theory (DFT) calculations. 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 poisoningdoi: https://doi.org/10.48550/arXiv.2603.00776 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. Access to data through an external actor. Data are freely accessible. Åtkomst till data via extern aktör. Data är fritt tillgängliga. openAccess