I'm trying to calculate the thermal properties of Silicene with hydrogen and halogen atoms. My problem is that, there's seems no available potential for Tersoff and Stillinger Weber Potential. and I'm looking everywhere to find one. Where I can get one tho? I'm still new to this hope you all understand.

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    $\begingroup$ There is this paper sciencedirect.com/science/article/pii/S0927025617300782, you can read parameters are given . You can either mail author to get potential or you can fit using python package like atsimpotentials.readthedocs.io/en/latest $\endgroup$ Apr 6, 2022 at 12:59
  • $\begingroup$ A good place to start would be to contact an author of a published article using the required potentials. If not, I think that the potentials directory of lammps contained some potential files. However I am not sure about the accuracy of those. If so, it would be best to evaluate some known values (thermal conductivity, youngs modulus etc.) using them as a validation of the data. $\endgroup$
    – PBH
    Apr 6, 2022 at 15:15

1 Answer 1


The comments are correct in directing you towards literature and the LAMMPS potential directory. For future reference as well, NIST maintains a page which contains many empirical potentials for most elements: https://www.ctcms.nist.gov/potentials/

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    $\begingroup$ Welcome to the site, and thank you for the constructive answer! $\endgroup$ Aug 4, 2022 at 18:44

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