Your opinion/advice on an interatomic potential for MoSSe systems?

@LAMMPS users,

I intend to develop interatomic potentials for MoSSe systems. Could you please advise on it?

For the potential that we intend to develop, please find below our requirements.

  • Our requirement:
  • We would like to develop Stillinger-Weber type potentials (or force fields) for MoSSe systems.
  • The SW potential consists of 2-body and 3-body interaction terms involving a total of around 10 parameters.
  • These parameters need to be calculated for all combinations of 2-body and 3-body interactions between Mo, S and Se.
  • First, observable quantities such as lattice constant, phonon frequencies, elastic constants, bond lengths and bond angles are obtained either from experiments or first principles calculations.
  • GULP or LAMMPS codes may then be used to get the calculated quantities.
  • Then, the general procedure is to fit the force field parameters by optimizing a fitness function involving observable and calculated quantities.
  • The parameters for MoS2 and MoSe2 are already optimized and separately available in literature.


I think the literature is a better source of info on fitting potentials than
our mail list.