ML FF ISOAP1 MB

ML_FF_ISOAP1_MB = [integer]
Default: ML_FF_ISOAP1_MB = 1 

Description: This tag defines the type of the SOAP kernel for the radial descriptor in the machine learning force field method.

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Is only set if ML_FF_LMLMB=.TRUE.

The following cases are possible:

• ML_FF_ISOAP1=1: The Full definition of the radial descriptor is used.
• ML_FF_ISOAP1=2: Diagonal approximation of the radial descriptor is used.
• ML_FF_ISOAP1=3: Reduced definition of the radial descriptor is used.
• ML_FF_ISOAP1=5: Diagonal definition of the radial mesh within the radial descriptor is used.

Related Tags and Sections

ML_FF_LMLFF, ML_FF_LMLMB, ML_FF_ISOAP2

Examples that use this tag

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