I would like to know some GNU libraries or lists of downloadable Tersoff potentials. I couldn't find that many of them, and I also would like to know if there is a reason as to why this is the case.

  • $\begingroup$ I think that you can improve your question. For example: what are "Tersoff potentials"? where are you planning to use these potentials?. $\endgroup$ – nicoguaro Jul 14 '16 at 15:07
  • $\begingroup$ In a fast search I found that LAMMPS have Tersoff potentials in it: lammps.sandia.gov/doc/pair_tersoff.html $\endgroup$ – nicoguaro Jul 14 '16 at 15:07
  • $\begingroup$ @nicoguaro LAMMPS only has about 12 Tersoff potentials, 5 of them are for SiC. I am familiar with them, although I do not have in depth knowledge. They are similar to force fields, but they are a bit more complicated. More difficult to determine parameters. I need the potentials to simulate amorphous crystals. $\endgroup$ – CoffeeIsLife Jul 15 '16 at 12:08

You might be interested in Atomistica (GitHub) which is GPL-2.0 licenced.

It certainly contains an implementation of Tersoff potentials, unfortunately, I am not an expert in molecular dynamics and cannot say if that is enough for your simulation.

This library currently has built-in implementations of the following potentials that employ Tersoff's functional form:

and you can upload yours.

Regarding the list of potentials:

Interatomic Potentials Repository contains many files, and at least some seem to have keywords amorphous and/or crystal in their descriptions.

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