LAMMPS driver tool for potential calibration

By Saaketh Desai1, Alejandro Strachan1

1. Purdue University

Calculates basic properties of interest with a given interatomic potential and is used to drive the calibration of the potential.

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Version 1.0 - published on 24 Feb 2019

doi:10.21981/9XQ9-K306 cite this

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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.

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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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Researchers should cite this work as follows:

  • Saaketh Desai, Alejandro Strachan (2019), "LAMMPS driver tool for potential calibration," (DOI: 10.21981/9XQ9-K306).

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