Data for the manuscript "The density isobar of water: A comparative study of vdW-DF-cx and RPBE-D3"

Data related to the paper "The density isobar of water: A comparative study of vdW-DF-cx and RPBE-D3". The data are structured as follows: Jupyter notebooks (use the data saved in the directories provided): density_isobars.ipynb : plots of water densities along the whole molecular dynamics trajectories for RPBE-D3 and vdW-DF-cx, Figure 2 from the paper Energy_contrib_analysis.ipynb : plots of exchnage-correlation energy contributions for RPBE-D3 and vdW-DF-cx, Figures 6 and 7 from the paper Description of directories: NNFF_datasets RPBED3_Cheng_dataset.extxyz : structures, energies and atomic forces of bulk water structures calculated using RPBE-D3 vdW_DF_cx_Cheng_dataset.extxyz : structures, energies and atomic forces of bulk water structures calculated using vdW-DF-cx struct_HDL_LDL Structures of the HDL-like and LDL-like structures used for the relative stability evaluation, Figure 7 in the paper (POSCAR files) data_DFT_energies 3 subdirectories with data for the water dimer (Dimer), expanded/contracted HDL-like structure POSCAR_HDL_like (Bulk_HDL) and LDL-like structure POSCAR_LDL_like (Bulk_LDL) Each subdirectory contains .npy files with total energies caluclated with RPBE-D3 or vdW-DF-cx and the separate exchnage-correlation contributions ( see more details in the associated jupyther notebook Energy_contrib_analysis.ipynb ) data_REMD_extxyz contains the 10100 structures taken from the equilibrated trajectories that were used for the structural evaluation using the local structure index (LSI) and radial distribution function data_REMD_density contains densities for all 16 replica runs at every 20th timestep caluclated using RPBE-D3 and vdW-DF-cx force fields. file names logic: density_{temperature_of_replica}_{density_functional}.npy (XC=vdW-DF-cx)