{"data":{"id":"10.4121/8736fee6-5b40-42bc-b3b2-307cb1ba0a89","type":"dois","attributes":{"doi":"10.4121/8736fee6-5b40-42bc-b3b2-307cb1ba0a89","prefix":"10.4121","suffix":"8736fee6-5b40-42bc-b3b2-307cb1ba0a89","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Hagopian, Arthur","nameType":"Personal","givenName":"Arthur","familyName":"Hagopian","nameIdentifiers":[{"nameIdentifier":"0000-0002-1240-9271","nameIdentifierScheme":"https://orcid.org/"}],"affiliation":[]},{"name":"Koper, Marc","nameType":"Personal","givenName":"Marc","familyName":"Koper","nameIdentifiers":[{"nameIdentifier":"0000-0001-6777-4594","nameIdentifierScheme":"https://orcid.org/"}],"affiliation":[]},{"name":"Doblhoff-Dier, Katharina","nameType":"Personal","givenName":"Katharina","familyName":"Doblhoff-Dier","nameIdentifiers":[{"nameIdentifier":"0000-0002-5981-9438","nameIdentifierScheme":"https://orcid.org/"}],"affiliation":[]}],"titles":[{"title":"Data supporting the publication: Assessing the Potential of Zero Charge in Ab Initio Molecular Dynamics Simulations"}],"publisher":"4TU.ResearchData","container":{},"publicationYear":2026,"subjects":[{"subject":"Physical Chemistry (incl. Structural)","subjectScheme":"Australian and New Zealand Standard Research Classification (ANZSRC), 2008","classificationCode":"0306"},{"subject":"FOS: Chemical sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Theoretical and Computational Chemistry","subjectScheme":"Australian and New Zealand Standard Research Classification (ANZSRC), 2008","classificationCode":"0307"},{"subject":"Chemical Sciences","subjectScheme":"Australian and New Zealand Standard Research Classification (ANZSRC), 2008","classificationCode":"03"},{"subject":"ab initio molecular dynamics"},{"subject":"interfacial water structure"},{"subject":"potential of zero charge"},{"subject":"electrochemical double-layer"},{"subject":"Time: 2026"}],"contributors":[{"name":"Leiden University, Faculty of Science, Leiden Institute of Chemistry (LIC) ","nameType":"Organizational","affiliation":[],"contributorType":"Other","nameIdentifiers":[]}],"dates":[{"date":"2026-04-30","dateType":"Issued"}],"language":"en","types":{"ris":"DATA","bibtex":"misc","citeproc":"dataset","schemaOrg":"Dataset","resourceType":"Dataset","resourceTypeGeneral":"Dataset"},"relatedIdentifiers":[{"relationType":"IsVersionOf","relatedIdentifier":"10.4121/8736fee6-5b40-42bc-b3b2-307cb1ba0a89.v1","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":[],"formats":["*.inp and *.inpt (input files), *.xyz (trajectory files), *.dat (processed data), *.py (python scripts)"],"version":"1","rightsList":[{"rights":"Creative Commons Attribution 4.0 International","rightsUri":"https://creativecommons.org/licenses/by/4.0/legalcode","schemeUri":"https://spdx.org/licenses/","rightsIdentifier":"cc-by-4.0","rightsIdentifierScheme":"SPDX"}],"descriptions":[{"description":"This repository contains the complete computational dataset supporting the publication \u003cem\u003e“Assessing the Potential of Zero Charge in Ab Initio Molecular Dynamics Simulations”.\u003c/em\u003e\u003cbr\u003eIncludes all input files, trajectories, processed data, and Python analysis scripts required to reproduce the computational results. Systems studied are metal/water interfaces including Pt(111)/water, Pt(110)/water, Au(111)/water, Au(110)/water, Pd(111)/water. Simulations were performed using ASE-generated structures, MetalWalls force-field molecular dynamics, and CP2K AIMD/DFT calculations. The dataset enables full reproduction of work function and potential of zero charge calculations, literature benchmarking, Trasatti analysis, etc.\u003cbr\u003eLarge language models, including ChatGPT by OpenAI, were used as coding assistants for refactoring scripts, improving modularity, adding logging and optional arguments, and optimizing selected parts of the implementation. The authors retained full responsibility for the code and manually verified its correctness through inspection, testing, and comparison with expected outputs. No scientific conclusions were generated by AI tool.\u003cbr\u003eFor dataset-specific details, folder structure, and usage instructions, refer to the README file included in the archive.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[{"awardTitle":"Dutch Research Council NWO (grant: https://doi.org/10.61686/BOKDD81349)","funderName":"Dutch Research Council NWO"},{"awardTitle":"European Research Council FRUMKIN (grant: 101019998)","funderName":"European Research 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