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Difference between revisions of "ML FF ISOAP1 MB"

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{{TAGDEF|ML_FF_ISOAP1_MB|[integer]|1}}
 
{{TAGDEF|ML_FF_ISOAP1_MB|[integer]|1}}
  
Description:
+
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 {{TAG|ML_FF_LMLMB}}=''.TRUE.''
 +
 +
The following cases are possible:
 +
*{{TAG|ML_FF_ISOAP1}}=1: The Full definition of the radial descriptor is used.
 +
*{{TAG|ML_FF_ISOAP1}}=2: Diagonal approximation of the radial descriptor is used.
 +
*{{TAG|ML_FF_ISOAP1}}=3: Reduced definition of the radial descriptor is used.
 +
*{{TAG|ML_FF_ISOAP1}}=5: Diagonal definition of the radial mesh within the radial descriptor is used.
  
Is only set if {{TAG|ML_FF_LMLMB}}=''.TRUE.''
 
  
 
== Related Tags and Sections ==
 
== Related Tags and Sections ==
{{TAG|ML_FF_LMLMB}}
+
{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_LMLMB}}, {{TAG|ML_FF_ISOAP2}}
  
 
{{sc|ML_FF_ISOAP1_MB|Examples|Examples that use this tag}}
 
{{sc|ML_FF_ISOAP1_MB|Examples|Examples that use this tag}}
 
----
 
----
  
[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]]
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[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:VASP6]]

Revision as of 16:40, 13 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=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