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Published 20 hours ago • verified publisher icon aiqm

integrating with lammps

Open ghost opened this issue 5 years ago • 2 comments

Hi developers,

Do you have the plan to integrate the ANI-1 with lammps?

Best wishes,

Xin

ghost avatar Jul 13 '19 09:07 ghost

Hi @chemxyang, this is a good-to-have feature. But currently, we don't have enough man-power to work on it. It is welcome if someone would like to work on it!

zasdfgbnm avatar Aug 07 '19 19:08 zasdfgbnm

Hi Xin,

We are preparing to release a LAMMPS interface for the NeuroChem binaries (https://github.com/isayev/ASE_ANI). Expect to see it in a month or two.

Jussmith01 avatar Sep 05 '19 21:09 Jussmith01