ML MHIS: Difference between revisions
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Revision as of 06:45, 23 August 2021
ML_FF_MHIS = [integer]
Default: ML_FF_MHIS = 10
Description: This flag sets the number of estimated errors stored in memory to determine the threshold for the Bayesian error in the machine learning force field method.
This flag is only used if ML_FF_LCRITERIA=.TRUE. is set. The ML code stores ML_FF_MHIS Bayesian errors from previous training steps. Specifically, immediately after a training step, the Bayesian error estimate for the forces are reevaluated for the just added structure, and the maximum error of the forces is stored in the history.
Related Tags and Sections
ML_FF_LMLFF, ML_FF_LCRITERIA, ML_FF_CTIFOR