https://researchdata.se/en/catalogue Search results en 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. Sat, 28 Feb 2026 00:00:00 GMT https://researchdata.se/en/catalogue/dataset/doi-10-5281-zenodo-17670909 https://researchdata.se/en/catalogue/dataset/doi-10-5281-zenodo-17670909 Chalmers University of Technology Ekborg-Tanner, Pernilla Erhart, Paul This data set contains data and code related to the paper "To every rule there is an exception: A rational extension of Loewenstein’s rule". Thu, 31 Dec 2020 00:00:00 GMT https://researchdata.se/en/catalogue/dataset/doi-10-5281-zenodo-4287250 https://researchdata.se/en/catalogue/dataset/doi-10-5281-zenodo-4287250 Chalmers University of Technology Fant, Magnus Ångqvist, Mattias Hellman, Anders Erhart, Paul