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Merge branch 'master' into cleanup-test-files
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DanielYang59 authored Apr 18, 2024

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4 changes: 4 additions & 0 deletions pymatgen/analysis/local_env.py
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@@ -3794,6 +3794,10 @@ 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 crystals, weights and cutoffs likely will need to be adapted.
A starting point could be:
CrystalNN(x_diff_weight = 1.5, search_cutoff = 4.5)
"""

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

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