ML IAFILT2

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ML_FF_IAFILT2_MB = [integer]
Default: ML_FF_IAFILT2_MB = 2 

Description: This tag specifies the type of angular filtering used in the machine learning force field method.


This tag is only used if ML_FF_LAFILT2_MB=.TRUE. is set.

Following cases are possible for the angular filtering function On-the-fly machine learning force field generation using Bayesian linear regression#Basis set expansion:

  • ML_FF_IAFILT2_MB=1: The angular filtering function is described as .
  • ML_FF_IAFILT2_MB=2: The angular filtering function[1] is described as . Using this function the parameter has to bes defined too. It is set in the INCAR file by setting ML_FF_AFILT2_MB. This option is the default.

References


Related Tags and Sections

ML_FF_LMLFF, ML_FF_LAFILT2_MB, ML_FF_AFILT2_MB

Examples that use this tag