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Sangwon91 / PORMAKE

Python library for the construction of porous materials using topology and building blocks.
MIT License
57 stars 11 forks source link

Duplicate building blocks #30

Closed johannbrehmer closed 1 week ago

johannbrehmer commented 1 week ago

First, thanks for a super useful library!

Is it possible that some building blocks in the library are duplicates of each other?

I'm pretty sure that E23 and E24 are duplicates (they are just a permutation of each other?)

The same may be true for E12 and E36, but I haven't checked carefully.

Sangwon91 commented 1 week ago

Thank you for your valuable feedback. In the case of E23 and E24, the order of the connection points is different, which may result in a different shape for the generated MOF. Structurally, however, they are the same.

As for the other node pairs you mentioned, the bonding between atoms differs. Even if the molecular structures are similar, differences in atomic connectivity can lead to optimization into distinct MOF structures. Therefore, I assigned them as different building blocks.

Thank you!

johannbrehmer commented 1 week ago

Thanks for the fast reply! That makes sense.