ML CX: Difference between revisions

Revision as of 09:39, 6 September 2021

ML_XMIX = [integer]
Default: ML_XMIX = 0.0

Description: The parameter determines how the threshold (ML_CTIFOR) is updated in 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 a 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

@@ Line 1: / Line 1: @@
-{{TAGDEF|ML_FF_XMIX|[integer]|0.0}}
+{{TAGDEF|ML_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_CTIFOR}}) is updated in the machine learning force field methods.
 ----
-If {{TAG|ML_FF_ICRITERIA}}>0,
+If {{TAG|ML_ICRITERIA}}>0,
-{{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_CTIFOR}} is set to the average of the Bayesian errors of the forces stored in a history (see {{TAG|ML_ICRITERIA}}). The number of entries in the history are controlled by  {{TAG|ML_MHIS}}.
-{{TAG|ML_FF_CTIFOR}} = (average of the stored Bayesian errors) *(1.0 + {{TAG|ML_FF_XMIX}}).
+{{TAG|ML_CTIFOR}} = (average of the stored Bayesian errors) *(1.0 + {{TAG|ML_XMIX}}).
-This implies that for {{TAG|ML_FF_XMIX}}=0, the old value stored in {{TAG|ML_FF_CTIFOR}} is simply overwritten by the current average Bayesian error.
+This implies that for {{TAG|ML_XMIX}}=0, the old value stored in {{TAG|ML_CTIFOR}} is simply overwritten by the current average Bayesian error.
 == Related Tags and Sections ==
-{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_ICRITERIA}}, {{TAG|ML_FF_CTIFOR}}, {{TAG|ML_FF_MHIS}}
+{{TAG|ML_LMLFF}}, {{TAG|ML_ICRITERIA}}, {{TAG|ML_CTIFOR}}, {{TAG|ML_MHIS}}
-{{sc|ML_FF_LCRITERIA|Examples|Examples that use this tag}}
+{{sc|ML_LCRITERIA|Examples|Examples that use this tag}}
 ----
 [[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]]