Requests for technical support from the VASP group should be posted in the VASP-forum.

Difference between revisions of "ML FF ISOAP1 MB"

From Vaspwiki
Jump to navigationJump to search
(Created page with "{{TAGDEF|ML_FF_ISOAP1_MB|[integer]|1}} Description: ---- == Related Tags and Sections == Is only set if {{TAG|ML_FF_LMLMB}}=''.TRUE.'' {{sc|ML_FF_ISOAP1_MB|Examples|Exampl...")
 
 
(6 intermediate revisions by the same user not shown)
Line 1: Line 1:
 
{{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.
 
----
 
----
 +
 +
 +
The following cases are possible:
 +
*{{TAG|ML_FF_ISOAP1_MB}}=1: The Full definition 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}}=4: Diagonal definition of the radial mesh within the radial descriptor is used.
 +
  
 
== Related Tags and Sections ==
 
== Related Tags and Sections ==
 
+
{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_ISOAP2_MB}}
Is only set if {{TAG|ML_FF_LMLMB}}=''.TRUE.''
 
  
 
{{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]]
+
[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]]

Latest revision as of 15:17, 29 February 2020

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.



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_ISOAP2_MB

Examples that use this tag