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.

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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

Examples that use this tag

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