New approaches to many-body potentials

Dear LAMMPS developers,

at 2013 workshop Aidan told about new method to automatically generate many-body interatomic potentials for various systems by one common approach (it’s called SNAP there). Will it be available in the distribution? And is there any more detailed description of the SNAP method?

Maybe there are also plans to support neural network potential construction and estimation of energy similar to that described in Behler, Parrinello, PRL 98 (2007)?


Aidan can answer this.


It’s a work in progress. It won’t be released in LAMMPS next week, but certainly within 6 months. Same for the publication. Someone should definitely code up the Behler-Parrinello potential in LAMMPS. Respond to this e-mail if you would like to be volunteered.