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Difference between revisions of "ML FF ISOAP1 MB"

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[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:VASP6]]
[[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.

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