Implement m3gnet DFT surrogate structure relaxation during decoding and use by default #100
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since we want to make sure the denoising happens before doing a symmetry check. Though, it probably isn't a big deal whether you pass a conventional vs. primitive cell to the relaxer materialsvirtuallab/m3gnet#10
… paths i.e. you should pass a list of paths or a list of structures, not a directory containing relevant files
sgbaird
changed the title
sgbaird
changed the title
can refactor out again after next m3gnet release materialsvirtuallab/m3gnet#11
Can remove after next m3gnet release materialsvirtuallab/m3gnet#11
This reverts commit 04e9abc.
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https://github.com/materialsvirtuallab/m3gnet