Calculator, hiPhive/Pheasy fitting options, and temperatures of interest (Fig. ). The optimum supercell size is obtained following the same process as the harmonic phonon workflow. A series of random perturbations are performed and the energies and forces obtained using a static calculation. This dataset is subsequently used for fitting force constants using hiPhive or Pheasy. Harmonic phonon properties are calculated using phonopy, while lattice thermal conductivity is obtained using FourPhonon 107 and phono3py. There is also the option to renormalization the phonon band structure using techniques from thermodynamic integration. The workflow is dynamic: for example, if the fitting RMSE exceeds a certain threshold, the workflow will automatically add a new displacement calculation to increase the training set size, ensuring the accuracy and reliability of the results.