atomistic-machine-learning
Does trained schnet potential be able to use in LAMMPS?
Hi, I want to use Schnetpack to fit a polymer potential, and embed to the lammps then do simulation. So is there any way to export the trained potential/Neural network to use in the LAMMPS, like what deepmd do?
I wanted to look into this, also for OpenMM. It seems that you need to write some interface code in C++. Do you have any experience with this?
I have a little experiment to extend LAMMPS and write a book which I think is the best tutorial for now. You can find it at the official website of LAMMPS https://lammps.org/books.html and can download ebook from http://libgen.rs/search.php?req=LAMMPS&open=0&res=25&view=simple&phrase=1&column=def.
And I am learning how to write OpenMM plugin because We are developing an auto differentiate multipole forcefield. We can exchange the experiment more often.
We added a LAMMPS interface in PR #501. Documentation can be found in the How-To section of the docs.
