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ML FF ISOAP2 MB
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Jump to navigationJump to searchML_FF_ISOAP2_MB = [integer]
Default: ML_FF_ISOAP2_MB = 1
Description: This tag defines the type of the SOAP kernel for the angular descriptor in the machine learning force field method.
The following cases are possible:
- ML_FF_ISOAP2_MB=1: The Full definition of the angular descriptor is used.
- ML_FF_ISOAP2_MB=2: Diagonal approximation of the angular descriptor is used.
- ML_FF_ISOAP2_MB=3: Reduced definition of the angular descriptor is used.
- ML_FF_ISOAP2_MB=4: Diagonal definition of the radial mesh within the angular descriptor is used.
