Is there any way to get the graph of structure?

Hi! I was messing around with some crystals data, and I have two problems. First one is that I can’t really download a file from the old version of the crystal tool-kit, ( Materials Project )
and if there is a way to get this graph (picture attached) in python as some rows of target atoms and atoms from which there are bonds

Hi @Gennady_Fomin, welcome!

The graph can be generated using pymatgen, see the StructureGraph class, and particularly StructureGraph.with_local_env_strategy().

To visualize the graph, you will want to write the graph to a .dot file to visualize with another program like GraphViz using draw_graph_to_file.

Sorry this isn’t a full tutorial but hope it points you in the right direction!



Thank you! I am completely satisfied with your answer, thank you for your work!

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