Calculators
In order to run an MD simulation, we have to connect our ML model with the MD infrastructure. This is done through the calculators and depending on an MLIP, there are different types of calculators. The most popular calculators are used within ASE. Many codes also enable connecting the MLIPs to LAMMPS. In our case, we use ASE calculators that we employ within NQCDynamics.jl, dynamics code. In this section, we will show examples of including different calculators into NQCDynamics.jl dynamical infrastructure.
Instructions on how to run the MD simulations within the NQCDynamics.jl can be found here: