Comments (2)
an MAE of 8 kcal/mol is definitely not even close to the right ballpark. what are you using for training? make sure you learn the energies per atom, not the total atomization energy (i.e., that you divide the QM7 energies by the size of each molecule).
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Thanks Prof Ceriotti, that's the point. I tried to learn total atomization energy instead of energies per atom. Now the MAE has been reduced to 0.7 kcal/mol. Thank you. Have a good weekend.
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