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discussed with @FMcil
would be useful to get a small cell if get_primitive and other methods do not work due to geometry distortion after MD.
get_primitive
can surely be done by looking with networkx for subgraphs. However, not clear to me how to do so efficiently
The text was updated successfully, but these errors were encountered:
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discussed with @FMcil
would be useful to get a small cell if
get_primitiveand other methods do not work due to geometry distortion after MD.can surely be done by looking with networkx for subgraphs. However, not clear to me how to do so efficiently
The text was updated successfully, but these errors were encountered: