Comparing "similarity" of structures using descriptors

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VAIDISH SUMARIA

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Dec 8, 2020, 10:59:16 PM12/8/20

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Hello all,

I was wondering is anyone has tried using the invariant descriptors generated either by symmetry functions or Chebyshev descriptors to understand similarity in structures.

I have a few structures that are very similar (with small displacements in the positions) and I am trying identity them and cluster them together using the descriptors.

Since the descriptor space is in high dimension, I cannot directly use L2-norm or cosine-similarity right? Any help/discussion will be useful.