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. 2024 Nov 29;10(1):274. doi: 10.1038/s41524-024-01464-7

Fig. 2. Free energy difference between MTP and DFT using GGA-PBE for liquid TaVCrW at T = 2400 K and V = 16.24 Å3/atom.

Fig. 2

a Calculated from free energy perturbation. b Calculated from thermodynamic integration. The “reference value” corresponds to the free energy difference computed as the area under the blue line in (b), which is a linear fit of the five blue dots. The resulting energy difference between the free energy perturbation and the thermodynamic integration approach is only 0.5 meV/atom.