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"
type: Dataset
description: 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.
conditions of access: http://publications.europa.eu/resource/authority/access-right/PUBLIC
conditions of access: info:eu-repo/semantics/openAccess
creative work status: completed
  type: DefinedTerm
  in defined term set: http://publications.europa.eu/resource/authority/dataset-status
  term code: COMPLETED
creator: Ekborg-Tanner, Pernilla
creator: Erhart, Paul
date modified: 2026-03-03
date published: 2026-02-28
is part of: https://zenodo.org/communities/materialsmodeling/
keywords: Physical Sciences
  type: DefinedTerm
  term code: 103
keywords: Cluster expansions
keywords: Machine-learned interatomic potential
keywords: Neuroevolution potential
keywords: Monte Carlo simulations
keywords: Surfaces
keywords: Surface segregation
license: https://creativecommons.org/licenses/by/4.0/
publisher: Chalmers University of Technology
version: 0

PropertyValue
property ID: DOI
value: 10.5281/zenodo.17670909

PropertyValue
property ID: URL
value: https://zenodo.org/records/17670909

PropertyValue
property ID: oai
value: oai:zenodo.org:17670909

Ekborg-Tanner, Pernilla
type: Person
family name: Ekborg-Tanner
given name: Pernilla

Erhart, Paul
type: Person
affiliation: Chalmers University of Technology
family name: Erhart
given name: Paul

Chalmers University of Technology
type: Organization