ML CTIFOR: Difference between revisions
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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. | 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 == | == Related Tags and Sections == | ||
{{TAG| ML_FF_ISAMPLE }}, | {{TAG| ML_FF_ISAMPLE }}, {{TAG|ML_FF_LMLFF}}, {{TAG | ML_FF_LCRITERIA}}, {{TAG | ML_FF_CDOUB}} | ||
{{sc|ML_FF_C[[Category:VASP6]] | {{sc|ML_FF_C[[Category:VASP6]] | ||
Revision as of 09:41, 8 June 2021
ML_FF_CTIFOR = [real]
Default: ML_FF_CTIFOR =
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]]