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

ML FF ISOAP2 MB

From Vaspwiki
Jump to navigationJump to search

ML_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.


Related Tags and Sections

ML_FF_LMLFF, ML_FF_ISOAP1_MB

Examples that use this tag