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I am currently engaged in research involving metal-organic frameworks (MOFs) and I am seeking assistance with calculating specific geometric features using Zeo++. The features I am interested in are pore limiting diameter, large cavity diameter, gravimetric surface area, and volumetric surface area.

I understand that pymatgen offers an interface with Zeo++. Could you please guide me on how to utilize pymatgen for this purpose? Specifically, I am looking for instructions or examples of code to calculate these geometric features of MOFs using the pymatgen-zeo++ integration.

In case pymatgen is not feasible for this application, could you also provide the necessary commands or procedures for directly calculating these features in Zeo++?

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  • $\begingroup$ Did you follow the examples in the Zeo++ page? They look straightforward. $\endgroup$
    – Camps
    Jan 5 at 16:49

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