Revealing Hydroxide Ion Transport Mechanisms in Commercial Anion-Exchange Membranes at Nano-Scale from Machine-learned Interatomic Potential Simulations

This dataset provides input files and reference data used for machine-learning molecular dynamics (MLMD) simulations of AEM channels across different hydration levels (λ). It contains complete input setups for NPT equilibration and NVT production runs using both ASE and LAMMPS, equilibrated system coordinates obtained after 10 ns NPT simulations for multiple λ values, and reference ab initio molecular dynamics (AIMD) trajectories generated with CP2K. In addition, the dataset includes restart files, trajectories, and force/energy data used for ML potential validation and fine-tuning data generation. Together, these files enable reproducible MLMD simulations, benchmarking against AIMD reference trajectories, and further model refinement workflows.