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ML FF CDOUB

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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

Examples that use this tag