Raman spectrum calculation in LAMMPS with Deep Potential (DP) for HfO₂/HZO

LAMMPS
1

Dear all,

I want to calculate Raman spectra for HfO₂/HZO using LAMMPS with Deep Potential.

How are the results? What are the advantages and disadvantages?

I hope the simulation can be as close to experimental spectra as possible.

Are there better methods you would recommend?

Thanks a lot!

2

@2297019091 There are two problems with your question:

  1. DeepMD is not part of LAMMPS but developed, maintained and distributed separately, so the LAMMPS developers cannot comment on it. This a forum about LAMMPS and not DeepMD.
  2. There is no mention anywhere in the LAMMPS documentation of calculation Raman spectra, so you would first have to explain exactly how you would want to use LAMMPS for that purpose.