Data for "Density dependence of thermal conductivity in nanoporous and amorphous carbon with machine-learned molecular dynamics"

- **`datasets`**: Includes `train.xyz` and `test.xyz`, which are utilized for training and testing the NEP model presented in the paper. - **`nep-model`**: Contains details of the trained NEP model, including source data for trained energies, forces, and virials, as well as test errors. Additionally, Matlab scripts for plotting Fig. 1 and the trained NEP model are provided. - **`NP-C-samples`**: Contains NP-C snapshots generated at densities of 0.3, 0.5, 1, and 1.5 g/cc. These snapshots are visualized in Fig. 3(a-d) of the paper. - **`a-C-samples`**: Contains a-C snapshots generated at densities of 1.5, 2.5, and 3.5 g/cc. These snapshots are visualized in Fig. 3(e-g) of the paper. - **`hnemd-NP-C`**: Includes input and output files for HNEMD calculations of NP-C at various densities, along with relevant Matlab scripts for plotting Fig. 7(a-d) and Fig. 6(a) in the paper. - **`hnemd-a-C`**: Includes input and output files for HNEMD calculations of a-C at various densities, along with relevant Matlab scripts for plotting Fig. 7(e-h) and Fig. 6(b) in the paper. - **`nemd-NP-C`**: Provides input and output files for NEMD calculations of NP-C at various densities, as well as Matlab scripts for plotting Fig. S4 in the supplementary information. - **`nemd-a-C`**: Provides input and output files for NEMD calculations of a-C at various densities, as well as Matlab scripts for plotting Fig. S5 in the supplementary information. - **`MFP-NP-C`**: Contains scripts for processing and plotting MFPs of NP-C as shown in Fig. 8(a). - **`MFP-a-C`**: Contains scripts for processing and plotting MFPs of a-C as shown in Fig. 8(b). - **`ccf-NP-C`**: Contains NP-C outputs of current correlation functions as implemented in `Dynasor` code, and the relevant post-processing and plotting scripts for Fig. S9. - **`ccf-a-C`**: Contains a-C outputs of current correlation function as implemented in `Dynasor` code, and the relevant post-processing and plotting scripts for Fig. S10.