Data for Dynamics of the Electrolyte-to-Metal Transition in Aqueous Solutions of Alkali Metals

This dataset accompanies the publication “Vitek M, Mason PE, Cervenka M, Gale CD, Rončević I, Marsalek O, et al. Dynamics of the Electrolyte-to-Metal Transition in Aqueous Solutions of Alkali Metals. ChemRxiv. 2025; doi:10.26434/chemrxiv-2025-cv68w.” It provides complete ab initio molecular dynamics (AIMD) production trajectories and example input files used to generate the results presented in the study. The dataset includes: example_input_files/ — Representative input files for AIMD production runs, equilibration stages, single-point GW calculations, and for generating Wannier orbitals (INCAR.aimd_equilibration, INCAR.aimd_production_run, INCAR.GW, INCAR.wannier90). trajectories/ — Full AIMD production run trajectories (excluding equilibration) for alkali metal–water solutions at 3.0, 13.5, 23.8, and 50.0 MPM, each containing four independent simulation segments in .xyz format. All simulations were carried out using the revPBE38-D3 hybrid functional under periodic boundary conditions.