Hi all, <div><br /></div><div>I'm currently working on fitting a machine learned potential using DFT data from CP2K, however I am running into some confusion regarding the energies of the simulations. I am using GAP_fit (https://libatoms.github.io/GAP/gap_fit.html), which mentions the importance of fitting the potential to the free energy, in order that the forces are consistent. Am I understanding correctly that the Total energy printed by CP2K is equivalent to the free energy, and includes the electronic entropic energy? </div><div><br /></div><div>For instance, the isolated atom energies are required by GAP_fit to fit the binding energies of the potential, so I have performed a SPE calculation on oxygen to give the following output:<br /><br />Overlap energy of the core charge distribution:               0.00000000000000<br />  Self energy of the core charge distribution:                -41.52620707899887<br />  Core Hamiltonian energy:                                     11.40342642720691<br />  Hartree energy:                                              17.59013700141358<br />  Exchange-correlation energy:                                 -3.24820705673776<br />  Electronic entropic energy:                                  -0.02418867401250<br />  Fermi energy:                                                -0.32715630556588<br /><br />  Total energy:                                               -15.80503938112864<br /></div><div><br /></div><div><br /></div><div>Would I take -15.80503938112864 as the isolated atom energy here?</div><div><br /></div><div>Thanks in advance,</div><div>Ashley</div>

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