Finally, the comparison of Eint calculated by eq. 4 with the predicted 𝛼 M-Host , 𝛽 M-Host , and 𝛾 M-Host for the compounds in the test data of Figure and that by DFT are shown in Figure . Although R 2 is not high (0.68), the eq. 4 and parameters have the potential to predict the Eint with the accuracy of 0.75 eV/f.u.