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lab-cosmo / librascal

A scalable and versatile library to generate representations for atomic-scale learning
https://lab-cosmo.github.io/librascal/
GNU Lesser General Public License v2.1
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Soap test 01 #410

Closed UnixJunkie closed 2 years ago

UnixJunkie commented 2 years ago

Librascal beginner trying to dump SOAP features of atoms in molecules

UnixJunkie commented 2 years ago

@Luthaf thanks a lot for the detailed comments; I'll try the fixes you proposed and will be able to explore the hyper parameters later on

UnixJunkie commented 2 years ago

Indeed, the combination of both 

"global_species": global_species,
"expansion_by_species_method": "user defined",

fixes the length of the SOAP vectors. Thanks a lot!