Output files

All output files are written to the output directory defined in the project block of the input YAML file.

For susceptibility fitting workflows (fit_susc), the names of all generated files are printed to the terminal together with a short description. Depending on the selected options and workflow configuration, the following output files may be produced:

1. assigned_experiment_<TEMPERATURE>_K.csv Assigned experimental data at a given temperature.

   The file has the same format as the input experimental CSV, but with assignments applied.

2. dft_hyperfines.csv Raw hyperfine coupling constants extracted from a DFT calculation.

   Generated only when hyperfine: method: dft is selected.

3. hyperfines_and_shifts_<TEMPERATURE>_K.csv Combined hyperfine and shift data at a given temperature.

   Contains hyperfine coupling constants, chemical shifts, atomic coordinates, and chemical labels for each nucleus in the system.

4. pcs_isosurf_<TEMPERATURE>_K.cube Pseudocontact shift isosurface.

   Generated as a Gaussian cube file for visualisation of PCS fields in real space.

5. susceptibility_components_chi.png Temperature dependence of the magnetic susceptibility components.

   Shows \(\chi\) versus \(T\). Generated when more than one temperature is specified and --isoaxrho_plots on or --save is enabled.

6. susceptibility_components_chiT.png Temperature-scaled susceptibility components.

   Shows \(\chi T\) versus \(T\). Generated when more than one temperature is specified and --isoaxrho_plots on or --save is enabled.

7. susceptibility_tensor.csv Fitted magnetic susceptibility tensors.

   Contains susceptibility tensors as a function of temperature, standard deviations of fitted parameters, goodness-of-fit metrics (\(r^2\), \(r^2_\mathrm{adj}\), MAE), eigenvalues of the susceptibility tensor, and an eigenvector representation using Euler angles.