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This tool supports basic LAMMPS calculations with the Lennard Jones, Morse and Embedded Atom Model (EAM) potentials. Given the parameters for each potential, this tool runs LAMMPS simulations to calculate lattice parameter, cohesive energy, vacancy formation energy and bulk modulus for FCC materials. This tool is used as a driver to calibrate the parameters for the interatomic potential.
LAMMPS Molecular Dynamics Simulator: S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J Comp Phys, 117, 1-19 (1995)
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