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Re: [lammps-users] pair style for neural network potential
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Re: [lammps-users] pair style for neural network potential


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 14 May 2018 21:00:07 -0400



On Mon, May 14, 2018 at 8:01 PM, JW Yoon <jw.yoon@...1517.....> wrote:

Hello there,


Was just wondering if there's any effort going into implementing a pair style for neural network potentials.


​you mean like this one? ​http://lammps.sandia.gov/doc/pair_agni.html
 


Also, if one were to do that, would it be better to do it directly as a pair style for lammps or through KIM api from a computational efficiency standpoint?


​the computational efficiency for whether you are using the KIM API or program it directly into LAMMPS is for all practical purposes the same.
the benefit of KIM is that you define the pair style implementation *and* the parameters​ *together* as a "model" and users will use it accordingly. not to mention, that the API is available from multiple MD codes.

on the other hand, interfacing a new model is less complex when you do it directly with LAMMPS and you have an existing template.
i would like to point out, that there are intermediate, and potentially more effective, approaches like GAP (available via the USER-QUIP packages) or SNAP (available via the SNAP package) in LAMMPS.

axel.


 


Regards,


Jay


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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.