The directory structure is as follows (where subdirectories are only shown once when they contain multiple subdirectories, for brevity):

.
в”њв”Ђв”Ђ environment.yaml
в”њв”Ђв”Ђ scripts
в”‚В В  в”њв”Ђв”Ђ README.md
в”‚В В  в”њв”Ђв”Ђ compute_partial_enthalpies.py
в”‚В В  в”њв”Ђв”Ђ compute_transport_coefficients_wishart.py
в”‚В В  в”њв”Ђв”Ђ make_chargeflux.py
в”‚В В  в”њв”Ђв”Ђ make_flux.py
в”‚В В  в”њв”Ђв”Ђ make_heatflux.py
в”‚В В  в””в”Ђв”Ђ save_wishart.py
в”њв”Ђв”Ђ transportwithdensities
в”‚В В  в”њв”Ђв”Ђ README.md
в”‚В В  в”њв”Ђв”Ђ modules
в”‚В В  в”њв”Ђв”Ђ readdump.py
в”‚В В  в”њв”Ђв”Ђ readdumpnpy.py
в”‚В В  в””в”Ђв”Ђ staticresponse.py
в”њв”Ђв”Ђ validation
в”‚   в”њв”Ђв”Ђ CsF_heat_charge_flux.csv
в”‚   в”њв”Ђв”Ђ H2O_stress_flux.csv
в”‚   в””в”Ђв”Ђ README.md
в”њв”Ђв”Ђ NEP
в”‚В В  в”њв”Ђв”Ђ README.md
в”‚В В  в”њв”Ђв”Ђ test
в”‚В В  в”њв”Ђв”Ђ test.xyz
в”‚В В  в”њв”Ђв”Ђ train
в”‚В В  в””в”Ђв”Ђ train.xyz
в”њв”Ђв”Ђ EMD
в”‚В В  в”њв”Ђв”Ђ README.md
в”‚В В  в”њв”Ђв”Ђ equilibration
в”‚В В  в””в”Ђв”Ђ production
в”‚В В      в”њв”Ђв”Ђ alpha
в”‚В В      в”њв”Ђв”Ђ beta
в”‚В В      в””в”Ђв”Ђ gamma
в”‚В В          в”њв”Ђв”Ђ 15
в”‚В В          в”њв”Ђв”Ђ 16
в”‚В В          в”њв”Ђв”Ђ 17
в”‚В В          в”њв”Ђв”Ђ 18
в”‚В В          в”њв”Ђв”Ђ 19
в”‚В В          в”њв”Ђв”Ђ 20
в”‚В В          в””в”Ђв”Ђ 21
в”‚В В              в”њв”Ђв”Ђ model.xyz
в”‚В В              в””в”Ђв”Ђ run.in
в”њв”Ђв”Ђ postprocess
в”‚В В  в”њв”Ђв”Ђ README.md
в”‚В В  в””в”Ђв”Ђ transport_coefficients
в”‚В В      в”њв”Ђв”Ђ gap_kappa_alpha_pbesol.txt
в”‚В В      в”њв”Ђв”Ђ gap_kappa_beta_pbesol.txt
в”‚В В      в”њв”Ђв”Ђ gap_kappa_gamma_pbesol.txt
в”‚В В      в”њв”Ђв”Ђ gap_sigma_alpha_pbesol.txt
в”‚В В      в”њв”Ђв”Ђ gap_sigma_beta_pbesol.txt
в”‚В В      в”њв”Ђв”Ђ gap_sigma_gamma_pbesol.txt
в”‚В В      в”њв”Ђв”Ђ nep_kappa_alpha_pbesol.txt
в”‚В В      в”њв”Ђв”Ђ nep_kappa_beta_pbesol.txt
в”‚В В      в”њв”Ђв”Ђ nep_kappa_gamma_pbesol.txt
в”‚В В      в”њв”Ђв”Ђ nep_seebeck_alpha_pbesol.txt
в”‚В В      в”њв”Ђв”Ђ nep_seebeck_beta_pbesol.txt
в”‚В В      в”њв”Ђв”Ђ nep_seebeck_gamma_pbesol.txt
в”‚В В      в”њв”Ђв”Ђ nep_sigma_alpha_pbesol.txt
в”‚В В      в”њв”Ђв”Ђ nep_sigma_beta_pbesol.txt
в”‚В В      в””в”Ђв”Ђ nep_sigma_gamma_pbesol.txt
в”њв”Ђв”Ђ reproduce_figures
в”‚В В  в”њв”Ђв”Ђ README.md
в”‚В В  в”њв”Ђв”Ђ fig2-compare_nll_cepstral
в”‚В В  в”њв”Ђв”Ђ fig3-triangle_plot
в”‚В В  в”њв”Ђв”Ђ fig4-sigma
в”‚В В  в”њв”Ђв”Ђ fig5-kappa
в”‚В В  в”њв”Ђв”Ђ fig6-seebeck
в”‚В В  в””в”Ђв”Ђ plot_style.mplstyle
в””в”Ђв”Ђ figures
 В В  в”њв”Ђв”Ђ fig2-validation.png
 В В  в”њв”Ђв”Ђ fig3-triangle.png
 В В  в”њв”Ђв”Ђ fig4-sigma.png
 В В  в”њв”Ђв”Ђ fig5-kappa.png
 В В  в””в”Ђв”Ђ fig6-seebeck.png

Unzip each ZIP archive to access the respective subdirectory. Inside each subdirectory, there is a README.md file that explains the contents.

To reproduce the results of the manuscript, install the required python packages in a new conda environment as:

conda create -n wishart -f environment.yaml

GPUMD input files require the gpumd executable to run, and they are likely to computationally expensive to be run on a laptop or small workstation. Use a computer cluster instead.