ACSF G5 values - Githubissues

SINGROUP / dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

https://singroup.github.io/dscribe/

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ACSF G5 values #138

Closed hmhoseini closed 5 months ago

hmhoseini commented 7 months ago

Hello, I am calculating ACSF for a structure with 48 B atoms. The structure is available at Materials Project database "mp-570316". While the values for G2 and G4 are correct, the values for G5 for the following parameters are printed as inf and -inf.

symmetry = {'G5': {'Rs': [0], 'lambda': [1, -1], 'zeta': [1,2,4,12], 'eta': [0.2270, 0.0504, 0.0144, 0.0011]}}

The structure (cif) and the expected G5 values are attached.

Best regards, Hossein Mirhosseini B.zip

lauri-codes commented 6 months ago

Hi @hmhoseini!

Thanks for pointing this out. This is a bug in the ACSF G5 calculation. I will include a fix for this in the next version.

lauri-codes commented 5 months ago

This problem is now fixed in v2.1.1.