Get lattice parameters of MOF about stk HOT 5 OPEN

Hello and welcome!

So, it is possible to do what you want to do, see accessing periodic information in https://stk.readthedocs.io/en/stable/stk.molecular.topology_graphs.cof.cof.html for an example on COFs.
Also see this issue for some more information: #461

However, the code you sent is constructing an M2L4 metal-organic cage, not a MOF. Cages are not periodic structures and, therefore, what you are trying to do here is not appropriate. You need to construct a molecule using a periodic topology graph, not all topology graphs are periodic. If you can clarify what you would like to construct, we can help you further.

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Thanks I'll read that. I would like to build a Metal Organic Framework and get the lattice info as well as the .xyz structure so I can create a pymatgen structure object out of it. I don't have a specific topology in mind; I would like to be able to do this for any of the common MOF topologies.

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I've had a closer look but I don't know how to build a MOF sorry. The metal organic cage topologies are non periodic, but the COF topologies don't have metals and look to all be 2D. Should I build a custom MOF topology? The documentation on adding topologies doesn't mention periodicity but I guess I can combine the code for a metal organic cage with the periodicity of a COF?

Thanks

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So, stk does not have any limitations in terms of what building block you place on a topology graph, in terms of chemistry. You can place a metal atom in a COF topology, the same way you do for a MOC topology. See here for an example of my placing cages in a COF topology to make a polymer of MOCs: https://github.com/andrewtarzia/stk-examples/blob/main/polymerised_mocs/ligand_connected.py

But, your other point is correct - stk does not currently have 3D MOFs. We have not really given it a full go yet to implement the appropriate rotations/alignments required for MOF generation - but the issue is discussed #204 #421 - Therefore, depending on what topology you intend on building, you will need to implement a custom topology graph, which we are happy to help with if you come across issues.

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Thanks, I'll have a go.

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