ML CTIFOR: Difference between revisions

Revision as of 09:41, 8 June 2021

ML_FF_CTIFOR = [real]
Default: ML_FF_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_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 ML_FF_CTIFOR is eV/Angstrom. If the tag ML_FF_LCRITERIA=.TRUE. is set, ML_FF_CTIFOR is automatically updated using past Bayesian error estimates for the forces.

For more details see ML_FF_ISAMPLE .

Related Tags and Sections

ML_FF_ISAMPLE , ML_FF_LMLFF, ML_FF_LCRITERIA, ML_FF_CDOUB

[[Special:Search/"ML_FF_C TIFOR" incategory:"Examples"|Examples that use this tag]]

@@ Line 6: / Line 6: @@
 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.
- For more details see {{TAG| ML_FF_ISAMPLE }}.
+For more details see {{TAG| ML_FF_ISAMPLE }}.
 == Related Tags and Sections ==