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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If at any time, the estimated errors are {{TAG|ML_FF_CDOUB}} times larger than the Bayesian threshold, 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}}) | If at any time, the estimated errors are {{TAG|ML_FF_CDOUB}} times larger than the Bayesian threshold, 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}}). | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 10:02, 12 June 2021
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.
If at any time, the estimated errors are ML_FF_CDOUB times larger than the Bayesian threshold, 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).
Related Tags and Sections
ML_FF_LMLFF, ML_FF_CTIFOR, ML_FF_NMDINT