Data supporting the publication: Assessing the Potential of Zero Charge in Ab Initio Molecular Dynamics Simulations
What's in it
This repository contains the complete computational dataset supporting the publication “Assessing the Potential of Zero Charge in Ab Initio Molecular Dynamics Simulations”. Includes 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. Large 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. For dataset-specific details, folder structure, …
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