# frozen_model.pb is a temperature-dependent DeepMD potential for monolayer MoTe2.
# LAMMPS input settings for a DeepMD model
variable TEMP equal 1100
variable kBeV equal 8.617333262145e-5
variable T_elec equal ${TEMP}*${kBeV}
# ---------------------- INITIALIZAITION ------------------
units metal
boundary p p f
atom_style atomic
# --------------------- ATOM DEFINITION ------------------
read_data stru.lmp
mass 1 127.6 # Te
mass 2 95.94 # Mo
replicate 1 1 1
# --------------------- FORCE FIELDS ---------------------
pair_style deepmd frozen_model.pb fparam ${T_elec}
pair_coeff * *