ML CTIFOR: Difference between revisions

Revision as of 08:18, 23 August 2021

ML_CTIFOR = [real]
Default: ML_CTIFOR = $10^{-16}$

Description: This flag sets the threshold for the Bayesian error estimation on the force in the machine learning force field method.

During learning, if a newly considered structure yields a Bayesian error in the force larger than ML_CTIFOR, a first principles calculation is performed, and the corresponding structure is added to the date set of structures that are used when the force field is updated. The unit of ML_CTIFOR is eV/Angstrom. If the tag ML_ICRITERIA=.TRUE. is set, ML_CTIFOR is automatically updated using past Bayesian error estimates for the forces.

Related Tags and Sections

ML_LMLFF, ML_ICRITERIA, ML_CDOUB

Examples that use this tag

@@ Line 1: / Line 1: @@
-{{TAGDEF|ML_FF_CTIFOR|[real]|<math> 10^{-16}</math>}}
+{{TAGDEF|ML_CTIFOR|[real]|<math> 10^{-16}</math>}}
 Description: This flag sets the threshold for the Bayesian error estimation on the force in the machine learning force field method.
 ----
-During learning, if a newly considered structure yields  a Bayesian  error in the force larger than {{TAG|ML_FF_CTIFOR}}, a first principles calculation is performed, and the corresponding structure is added to the date set of structures that are used when the force field is updated.  The unit of {{TAG|ML_FF_CTIFOR}} is eV/Angstrom. If the tag {{TAG|ML_FF_LCRITERIA}}=''.TRUE.'' is set, {{TAG|ML_FF_CTIFOR}} is automatically updated using past Bayesian error estimates for the forces.
+During learning, if a newly considered structure yields  a Bayesian  error in the force larger than {{TAG|ML_CTIFOR}}, a first principles calculation is performed, and the corresponding structure is added to the date set of structures that are used when the force field is updated.  The unit of {{TAG|ML_CTIFOR}} is eV/Angstrom. If the tag {{TAG|ML_ICRITERIA}}=''.TRUE.'' is set, {{TAG|ML_CTIFOR}} is automatically updated using past Bayesian error estimates for the forces.
 == Related Tags and Sections ==
-{{TAG|ML_FF_LMLFF}}, {{TAG | ML_FF_LCRITERIA}}, {{TAG | ML_FF_CDOUB}}
+{{TAG|ML_LMLFF}}, {{TAG | ML_ICRITERIA}}, {{TAG | ML_CDOUB}}
-{{sc|ML_FF_CTIFOR|Examples|Examples that use this tag}}
+{{sc|ML_CTIFOR|Examples|Examples that use this tag}}
 ----
 [[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:VASP6]][[Category: Alpha]]