Melting point simulation using OpenKIM

Computes melting point using a coexistence technique using interatomic potentials from OpenKIM

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Version 1.3 - published on 24 Mar 2019

doi:10.21981/E7VD-XA86 cite this

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This tool computes the melting point of a material using a coexistence method, where one half of the system is heated to a temperature above the melting point and the other half of the system is heated to temperature below the melting point, beyond which a constant enthalpy simulation is performed. The melting temperature is reported as the temperature at the end of the entire simulation. The tool also outputs a snapshot of the system and displays the time evolution of potential energy, volume and system temperature.

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Cite this work

Researchers should cite this work as follows:

  • 1. S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J Comp Phys, 117, 1-19 (1995)

    2. E. B. Tadmor, R. S. Elliott, J. P. Sethna, R. E. Miller, and C. A. Becker. Knowledgebase of Interatomic Models (KIM)., 2011.


  • Martin Hunt, Alejandro Strachan (2019), "Melting point simulation using OpenKIM," (DOI: 10.21981/E7VD-XA86).

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