Determining the Partial Molar Volume of the Hydrated Electron from First-Principles Simulated Solution Volumes

<p dir="ltr">This dataset supports the results reported in the manuscript “Determining the Partial Molar Volume of the Hydrated Electron from First-Principles Simulated Solution Volumes.”</p><p dir="ltr">The each_system directory contains data for the H2O, HCl, NaCl, and Na–e systems, including sampled stress data, simulation input files, initial structures, and the corresponding machine-learning potential models. The stress data were saved at every simulation step.</p><p dir="ltr">The `data_analyze.ipynb` notebook contains the functions used for linear fitting and finite-size extrapolation.</p><p dir="ltr"><br></p>