Ziheng Lu
@zihenglu.bsky.social
Principal researcher & project lead @ Microsoft Research; Deep Learning; Materials Science; Cats; Views are mine.
I think I’m able to reproduce this. It’s likely related to how ASE deals with the default simulation box for isolated systems. For now, try give it a large box it will work.
December 4, 2024 at 6:46 AM
I think I’m able to reproduce this. It’s likely related to how ASE deals with the default simulation box for isolated systems. For now, try give it a large box it will work.