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[lammps-users] Pair entropy fingerprint
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[lammps-users] Pair entropy fingerprint


From: Pablo Piaggi <ppiaggi@...24...>
Date: Tue, 22 May 2018 13:03:44 +0200

Dear Lammps developers,

I would like to contribute a compute style that implements a fingerprint to distinguish liquid and solid-like environments. The fingerprint is described in this article and is based on a two-body approximation for the entropy of fluids, we therefore call it "pair entropy fingerprint".

You can find my implementation in this GitHub repository. I have also written an example and the documentation. Let me know if you have any comments and I can open a pull request.

Thank you.

Best regards,

Pablo Piaggi