From 9b7fbcb7a461e27adbccbca4f81d700e1957661d Mon Sep 17 00:00:00 2001 From: "J. George" Date: Thu, 18 Apr 2024 08:36:39 +0200 Subject: [PATCH] Add note to documentation for usage of CrystalNN (#3764) * Add note to documentation * Update pymatgen/analysis/local_env.py Signed-off-by: J. George * Update pymatgen/analysis/local_env.py Signed-off-by: J. George * Update pymatgen/analysis/local_env.py Signed-off-by: J. George --------- Signed-off-by: J. George --- pymatgen/analysis/local_env.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/pymatgen/analysis/local_env.py b/pymatgen/analysis/local_env.py index 6ec084015ca..aaa2b8336fc 100644 --- a/pymatgen/analysis/local_env.py +++ b/pymatgen/analysis/local_env.py @@ -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"])