ML CX: Difference between revisions
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{{TAGDEF|ML_FF_XMIX|[integer]| | {{TAGDEF|ML_FF_XMIX|[integer]|0.0}} | ||
Description: The parameter determines how the threshold ({{TAG|ML_FF_CTIFOR}}) is updated in the machine learning force field methods. | Description: The parameter determines how the threshold ({{TAG|ML_FF_CTIFOR}}) is updated in the machine learning force field methods. | ||
Revision as of 09:37, 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_LCRITERIA is .TRUE., ML_FF_CTIFOR is set to the average of the Bayesian errors of the forces stored in a history (see ML_FF_LCRITERIA). 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_LCRITERIA, ML_FF_CTIFOR, ML_FF_MHIS