In Figure , our free energy calculation with anharmonic correction predicts the rhombohedral-to-cubic transition temperature of GeTe at around 430 K, which is lower than reported value (650 K). QHA alone appears 1 0 0 x s p e e d u p 1 0 0 0 x s p e e d u p Figure | Performance speedup via estimated VASP runtime (in node hours) using this workflow compared with the conventional finite-displacement method for 3rd-order anharmonic IFCs extraction. The testing structures are binaries and ternaries in seven crystal systems (cubic, hexagonal, trigonal, tetragonal, orthorhombic, monoclinic, and triclinic). The VASP runtime is the dominant portion of workflow runtime (85% of the total time) based on our tests as shown in Figure . Supercell configurations for the finite-displacement method are generated by Phono3py package (usually ≥ 1000 configurations). The estimated runtime is calculated by multiplying the configuration number and the averaged static calculations from 3-5 random configurations. More details are given in Table .