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Difference between revisions of "ML FF ISOAP1 MB"

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*{{TAG|ML_FF_ISOAP1_MB}}=2: Diagonal approximation of the radial descriptor is used.
 
*{{TAG|ML_FF_ISOAP1_MB}}=2: Diagonal approximation of the radial descriptor is used.
 
*{{TAG|ML_FF_ISOAP1_MB}}=3: Reduced definition of the radial descriptor is used.
 
*{{TAG|ML_FF_ISOAP1_MB}}=3: Reduced definition of the radial descriptor is used.
*{{TAG|ML_FF_ISOAP1_MB}}=5: Diagonal definition of the radial mesh within the radial descriptor is used.
+
*{{TAG|ML_FF_ISOAP1_MB}}=4: Diagonal definition of the radial mesh within the radial descriptor is used.
  
  

Revision as of 07:07, 16 May 2019

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.


Is only set if ML_FF_LMLMB=.TRUE.

The following cases are possible:

  • ML_FF_ISOAP1_MB=1: The Full definition of the radial descriptor is used.
  • ML_FF_ISOAP1_MB=2: Diagonal approximation of the radial descriptor is used.
  • ML_FF_ISOAP1_MB=3: Reduced definition of the radial descriptor is used.
  • ML_FF_ISOAP1_MB=4: 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_MB

Examples that use this tag