ML CX: Difference between revisions
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If {{TAG| | If {{TAG|ML_FF_ICRITERIA}}>0, | ||
{{TAG|ML_FF_CTIFOR}} is set to the average of the Bayesian errors of the forces stored in a history (see {{TAG| | {{TAG|ML_FF_CTIFOR}} is set to the average of the Bayesian errors of the forces stored in a history (see {{TAG|ML_FF_ICRITERIA}}). The number of entries in the history are controlled by {{TAG|ML_FF_MHIS}}. | ||
{{TAG|ML_FF_CTIFOR}} = (average of the stored Bayesian errors) *(1.0 + {{TAG|ML_FF_XMIX}}). | {{TAG|ML_FF_CTIFOR}} = (average of the stored Bayesian errors) *(1.0 + {{TAG|ML_FF_XMIX}}). | ||
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== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG|ML_FF_LMLFF}}, {{TAG| | {{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_ICRITERIA}}, {{TAG|ML_FF_CTIFOR}}, {{TAG|ML_FF_MHIS}} | ||
{{sc|ML_FF_LCRITERIA|Examples|Examples that use this tag}} | {{sc|ML_FF_LCRITERIA|Examples|Examples that use this tag}} | ||
Revision as of 09:38, 6 September 2021
ML_FF_XMIX = [integer]
Default: ML_FF_XMIX = 0.0
Description: The parameter determines how the threshold (ML_FF_CTIFOR) is updated in the machine learning force field methods.
If ML_FF_ICRITERIA>0, ML_FF_CTIFOR is set to the average of the Bayesian errors of the forces stored in a history (see ML_FF_ICRITERIA). The number of entries in the history are controlled by ML_FF_MHIS.
ML_FF_CTIFOR = (average of the stored Bayesian errors) *(1.0 + ML_FF_XMIX).
This implies that for ML_FF_XMIX=0, the old value stored in ML_FF_CTIFOR is simply overwritten by the current average Bayesian error.
Related Tags and Sections
ML_FF_LMLFF, ML_FF_ICRITERIA, ML_FF_CTIFOR, ML_FF_MHIS