ML CX
ML_FF_XMIX = [integer]
Default: ML_FF_XMIX = 0.5
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. To avoid too abrupt changes, the average Bayesian error is mixed with the old value of ML_FF_CTIFOR.
ML_FF_CTIFOR = (1-ML_FF_XMIX) ML_FF_CTIFOR + ML_FF_XMIX (average of the stored Bayesian errors).
This implies, that for ML_FF_XMIX=1, 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