Regarding SNAP potential

Dear LAMMPS dev

Is there any guide how to you the SNAP instead of reading the manual? I am wondering you to we get the coefficient and parameters for other element (e.g. boron) ? Or is there any other way to generate or train the values?

Regards
Min

Dear LAMMPS dev

Is there any guide how to you the SNAP instead of reading the manual? I am
wondering you to we get the coefficient and parameters for other element
(e.g. boron) ? Or is there any other way to generate or train the values?

not sure. perhaps you need to eat a lot of snap peas and drink a lot
of snapple. :wink:

but seriously, this is complex potential just from looking at the
description. there was a talk about it at the last LAMMPS workshop,
too. you most certainly will need to read the associated publications
and probably need to collaborate with the developers.

axel.

Dear Axel

I can’t find any associated publications regarding SNA except the similar GAP potential by Bartok. The publication regarding SNAP is still work in progress according to the manual.

Regards
Min

Dear LAMMPS dev

Is there any guide how to you the SNAP instead of reading the manual? I am
wondering you to we get the coefficient and parameters for other element
(e.g. boron) ? Or is there any other way to generate or train the values?

not sure. perhaps you need to eat a lot of snap peas and drink a lot
of snapple. :wink:

but seriously, this is complex potential just from looking at the
description. there was a talk about it at the last LAMMPS workshop,
too. you most certainly will need to read the associated publications
and probably need to collaborate with the developers.

axel.

I think Aidan has a pre-print - send him an email.

Steve