ML CX
ML_XMIX = [integer]
Default: ML_XMIX = 0.0
Description: The parameter determines how the threshold (ML_CTIFOR) is updated within the machine learning force field methods.
If ML_ICRITERIA>0, ML_CTIFOR is set to the average of the Bayesian errors of the forces stored in history (see ML_ICRITERIA). The number of entries in the history are controlled by ML_MHIS.
ML_CTIFOR = (average of the stored Bayesian errors) *(1.0 + ML_XMIX).
This implies that for ML_XMIX=0, the old value stored in ML_CTIFOR is simply overwritten by the current average Bayesian error.
Related Tags and Sections
ML_LMLFF, ML_ICRITERIA, ML_CTIFOR, ML_MHIS