MLIP: Question regarding energy in .cfg files (MTP fitting datafiles)

[Praveenkumar Hiremath]

Hello everyone,

I want to first apologize for posting a question related to MLIP, in this USPEX group. I am not sure where else I could raise this.

My question is regarding the energy used in the fitting data files '.cfg'. It seems that the total energy of a configuration as calculated by VASP is used here. But it is not the cohesive energy which is "Energy of an atom in bulk-energy of an isolated atom". Unlike VASP, Cohesive energy in eg. LAMMPS is the total energy in LAMMPS. So can I use "cohesive energy=Energy of an atom in bulk-energy of an isolated atom" in '.cfg' data files instead of "total energy" from VASP to make the energy from fitted MTP consistent with LAMMPS?

I appreciate your feedback. Please help me.

Thanks and regards

Praveen