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. This flag is only used if {{TAG|ML_FF_IERR}}=2 or 3. 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 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. This flag is only used if {{TAG|ML_FF_IERR}}=2 or 3 (default is 3). 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 }}. | ||
Revision as of 08:38, 16 April 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. This flag is only used if ML_FF_IERR=2 or 3 (default is 3). 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_IERR, ML_FF_CSF, ML_FF_LCRITERIA, ML_FF_CDOUB
[[Special:Search/"ML_FF_C TIFOR" incategory:"Examples"|Examples that use this tag]]