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prisms-center / CASMcode

First-principles statistical mechanical software for the study of multi-component crystalline solids
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How to choose specified clusters besides of the cutoff radius? #367

Open sjtuzhanglei opened 1 month ago

sjtuzhanglei commented 1 month ago

Dear CASM developers,

I am wondering that a brute-force way of generating and fitting a set of clusters within a given cutoff radius might not be good for a 2D cluster expansion, where I only care about the interactions between adsorbates.

Is there a way to exclude clusters that contain atoms of the substrate?

Do you think this selection of clusters will be helpful in terms of physical interpretation and fitting robustness?

Thanks, Lei

xivh commented 6 days ago

Hello, sorry for the late reply. Selecting clusters is much easier in casm v2 if you would like to try that.