How to determine the number of atoms coordinated with the adsorbate

Hi everyone.
Recently, I build a intermetallic slab model (two metal element, such as MgZn2) with one H adatom. And I would like determine the coordinated number for H adatom. I think there should be two coordinated numbers for H since the matrix possess two element.

I read a paper entitled “Active learning across intermetallics to guide discovery of electrocatalysts for CO2 reduction and H2 evolution”, the descriptions in this paper is “the number of atoms of the element coordinated with the adsorbate (CN), as determined by Voronoi tessellation performed by pymatgen”. I didn’t found the corresponding module or class in pymatgen.

Can anyone please guide me on determining the coordinated number, thanks

I’d assume they mean the VoronoiNN function of this module: pymatgen.analysis.local_env module — pymatgen 2022.0.4 documentation


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Thanks, Peter. I have solved the problem by VoronoiNN function! :grin: