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