ML CDOUB: Difference between revisions

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Description: This flag controls the necessity of DFT calculations in the machine learning force field method.
Description: This flag controls the necessity of DFT calculations in the machine learning force field method.
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This flag is applied only if {{TAG|ML_FF_ISAMPLE}}=2 or 3. If at any time the estimated errors are {{TAG|ML_FF_CDOUB}} times larger than the Bayesian threshold  {{TAG|ML_FF_CTIFOR}} or the threshold for the spilling factor {{TAG|ML_FF_CSF}}, a first principles calculations is performed and a new force field is immediately generated (even if the counter for sampling is below the minimum amount of sampled structures {{TAG|ML_FF_NMDINT}}). For details, refer to  {{TAG|ML_FF_ISAMPLE}}.
This flag is applied only if {{TAG|ML_FF_ISAMPLE}}=2 or 3. If at any time, the estimated errors are {{TAG|ML_FF_CDOUB}} times larger than the Bayesian threshold  {{TAG|ML_FF_CTIFOR}} or the threshold for the spilling factor {{TAG|ML_FF_CSF}}, a first principles calculation is performed and a new force field is immediately generated (even if the counter for sampling is below the minimum amount of sampled structures {{TAG|ML_FF_NMDINT}}). For details, refer to  {{TAG|ML_FF_ISAMPLE}}.


== Related Tags and Sections ==
== Related Tags and Sections ==

Revision as of 07:40, 5 October 2020

ML_FF_CDOUB = [real]
Default: ML_FF_CDOUB = 2.0 

Description: This flag controls the necessity of DFT calculations in the machine learning force field method.


This flag is applied only if ML_FF_ISAMPLE=2 or 3. If at any time, the estimated errors are ML_FF_CDOUB times larger than the Bayesian threshold ML_FF_CTIFOR or the threshold for the spilling factor ML_FF_CSF, a first principles calculation is performed and a new force field is immediately generated (even if the counter for sampling is below the minimum amount of sampled structures ML_FF_NMDINT). For details, refer to ML_FF_ISAMPLE.

Related Tags and Sections

ML_FF_ISAMPLE, ML_FF_LMLFF, ML_FF_CSF, ML_FF_CTIFOR, ML_FF_IERR, ML_FF_NMDINT

Examples that use this tag