What does the fingerprint_distance in robocrys suggest?

Dear experts,

I did the following to get the fingerprint_distance between two structures using robocrys.

from robocrys.condense.fingerprint import get_fingerprint_distance

dist = get_fingerprint_distance(structure1, structure2)

When both of the structures are same the distance is 0, however, the distance between two different structures is around 1. Some of the distance between two different

structure is as follows:

1.4815797198157694
1.771350035482508
1.5877494608179223
0.5374746349461239
1.4252923970648497
1.9463118914715662
1.3866110861032164
1.7888407823155754
1.4944461887768563
1.9969197352484132
1.3709523586777443
1.6264013406532243
1.53315189621843
0.08883371857585932

How to interpert such distances? At the same time could you please provide some insights about fingerprints?

Pointers to any helpful materials would be great.

Thanks in advance.

Hi Hemanta,

Robocrystallographer uses the same fingerprint methodology as the Materials Project and matminer. You can read the documentation for it here: https://materialsproject.org/docs/structuresimilarity

Best,
Alex

What fingerprint + distance metric (+ threshold) would you recommend using as a replacement for StructureMatcher? The fingerprint described here, something from dscribe like REMatch, etc.

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