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Add note to documentation for usage of CrystalNN #3764

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merged 5 commits into from
Apr 18, 2024
Merged

Add note to documentation for usage of CrystalNN #3764

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Add note to documentation
JaGeo Apr 17, 2024
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Update pymatgen/analysis/local_env.py
JaGeo Apr 17, 2024
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Update pymatgen/analysis/local_env.py
JaGeo Apr 17, 2024
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Update pymatgen/analysis/local_env.py
JaGeo Apr 17, 2024
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Merge branch 'master' into master
JaGeo Apr 17, 2024
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3 changes: 3 additions & 0 deletions pymatgen/analysis/local_env.py
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Expand Up @@ -3794,6 +3794,9 @@ class CrystalNN(NearNeighbors):
algorithm can also modify probability using smooth distance cutoffs as well as Pauling
electronegativity differences. The output can either be the most probable coordination
environment or a weighted list of coordination environments.
Please note that the default weights have been benchmarked for inorganic crystal structures.
For MOFs or molecular, weights and cutoffs likely will need to be adapted.
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CrystalNN(x_diff_weight = 1.5, search_cutoff = 4.5)
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"""

NNData = namedtuple("NNData", ["all_nninfo", "cn_weights", "cn_nninfo"])
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