mofchecker

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https://github.com/kjappelbaum/mofchecker/blob/c49c83400d406f4dc7eda6e92cec77a322c4ca48/src/mofchecker/checks/local_structure/overcoordinated_nitrogen.py#L12

kjappelbaum

kjappelbaum

This is also how we could have flagged the Ag-N cases

kjappelbaum

Tracking manual validation

6

Ran the current master on the RSM MOFs.

kjappelbaum

kjappelbaum

kjappelbaum

also something like (metal is Mn) doesn't make sense perhaps use a higher threshold

kjappelbaum

If you don't have 5/6 cycles it is at least not a "classical" MOF

kjappelbaum

https://github.com/kjappelbaum/mofchecker/blob/edeec9a0ab6fac21eda2334275402f99cc1be5ee/src/mofchecker/checks/zeopp.py#L23-L32

kjappelbaum

https://github.com/kjappelbaum/mofchecker/blob/edeec9a0ab6fac21eda2334275402f99cc1be5ee/src/mofchecker/checks/data/__init__.py#L13-L31

kjappelbaum