ThermoRDF: Density and site-resolved radial distribution functions of TIP4P/2005 water across temperature and pressure

This dataset contains thermodynamic density statistics and site-resolved radial distribution functions for the TIP4P/2005 molecular model of water obtained from molecular dynamics simulations in the isothermal-isobaric ensemble. It comprises 372 thermodynamic states spanning temperatures from 200 to 350 K and pressures from 1 to 3000 bar. For every thermodynamic state, the dataset provides the mean mass density and its statistical uncertainty, together with four radial distribution functions: O-O, intermolecular O-H, H-H and centre-of-mass--centre-of-mass. The radial functions are represented on a common grid of 725 coordinates from 0.001 to 1.449 nm. Mean functions, standard errors and ten block-resolved functions are retained. The data are distributed as a self-describing NetCDF file and can be used independently for thermodynamic and structural analyses, extraction of coordination features, comparison of site-resolved correlations, and development or assessment of interpolation and surrogate methods. The dataset describes the TIP4P/2005 molecular model and does not represent experimental water. This dataset supports the article “From thermodynamic coverage to molecular structure: Low-data reconstruction of water density and radial distribution functions”.