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This tool allows calculation of vacancy formation energy from molecular dynamics with a variety of materials, with a range of accuracy of the interatomic interactions.
LAMMPS molecular dynamics simulation code , an open source project distributed by Sandia National Laboratory:http://lammps.sandia.gov/doc/Manual.html
OpenKIM interatomic model repository , a National Science Foundation supported project:https://openkim.org/
This tool is developed by the Strachan Research Group:
 S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J Comp Phys, 117, 1-19 (1995).
 E. B. Tadmor, R. S. Elliott, J. P. Sethna, R. E. Miller, and C. A. Becker. Knowledgebase of Interatomic Models (KIM), https://openkim.org, 2011.
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