This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• README.md: Explanation of the structure of the archive and its content
• environment.yaml: Conda environment file to set up a python environment to reproduce the calculations.
• scripts.zip: Folder with python scripts to perform data analysis (it contains a dedicated README)
• NEP.zip: Input files to train the NEP model for Li3PS4 (it contains a dedicated README)
• EMD.zip: GPUMD input files to run MD simulations of Li3PS4 with the NEP model (it contains a dedicated README)
• validation.zip: Data used to benchmark the methodology developed in the manuscript (it contains a dedicated README)
• postprocess.zip: Folder with the data obtained after postprocessing MD simulations with the python scripts contained in scripts (it contains a dedicated README)
• transportwithdensities.zip: Python package to compute partial enthalpies
• reproduce_figures.zip: Python scripts to reproduce the figures in the manuscript
• figures.zip: Folder with the figures.