Aron Walsh

Thanks for the explanation @awvwgk. I thought I may be missing a trick. GFN0-xTB does indeed work for my examples. It could be worth highlighting in the PBC documentation.

@similt I suggest https://github.com/JMSkelton/ModeMap for that purpose.

@dandavies99 gave quite a comprehensive answer. I would only add that this is a conventional ionic filter, so failing it tells me that something interesting may be happening chemically. For...

I am closing this as partially addressed with smact_validity() and ongoing work for mixed valence and intermetallic systems

Hi @niaozhishi74. That is one problem of these materials. The average spacegroup symmetry is not recovered by a static structure. It is only found in a time or spatial average....

This issue also causes ` pip install matbench` to currently fail on Google Colab notebooks. While `pip install git+https://github.com/materialsproject/matbench.git` does work, a new release to update PyPy would be appreciated...