ML MHIS: Difference between revisions
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{{TAGDEF| | {{TAGDEF|ML_MHIS|[integer]|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. | 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. | ||
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This flag is only used if {{TAG| | This flag is only used if {{TAG|ML_ICRITERIA}}=''.TRUE.'' is set. The ML code stores {{TAG|ML_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 == | == Related Tags and Sections == | ||
{{TAG| | {{TAG|ML_LMLFF}}, {{TAG|ML_ICRITERIA}}, {{TAG|ML_CTIFOR}} | ||
{{sc| | {{sc|ML_MHIS|Examples|Examples that use this tag}} | ||
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[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]] | [[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]] | ||
Revision as of 09:00, 23 August 2021
ML_MHIS = [integer]
Default: ML_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_ICRITERIA=.TRUE. is set. The ML code stores ML_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_LMLFF, ML_ICRITERIA, ML_CTIFOR