MACE-MPA cohesive/atomization energy

[foster362]

Hi,

I would like to calculate the cohesive/atomization energy of a material; however, I can't get the isolated atom energy with MACE-MPA (using lammps). MACE-MPA will only work if the cell is < 6 (MACE's energy cutoff). Is there a way to get isolated atom energies? Can the DFT method that MACE was parameterized with be used?

Thanks for any suggestions

[ilyes319]

Just use ASE and evaluate the isolated atom with the model.

[foster362]

ok, thanks. Didn't realize it was a lammps issue.