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danieleongari / CURATED-COFs

Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
MIT License
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Overview of toplogies #30

Closed SanderBorgmans closed 3 years ago

SanderBorgmans commented 3 years ago

Hi,

Is there some way to consult the topology of each structure (e.g. hcb or dia)?

Thanks!

danieleongari commented 3 years ago

Thanks for asking, @kjappelbaum is this some analysis that mofchecker can do, for this scope?

We would not add the topology directly in the metadata, but possibly suggest a robust algorithm to compute it from the CIF: indeed there may be some fine-tuning needed to achieve an effective mapping of the topologies.

kjappelbaum commented 3 years ago

@kjappelbaum is this some analysis that mofchecker can do, for this scope?

it is on the long-term feature wish list for another project but it will require some thought as the clustering algorithm i currently have for MOFs needs to be adjusted to also deal with MOFs (a key step currently depends on starting a BFS from the metal)