ML SCLC CTIFOR: Difference between revisions

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Description: Sets fraction by which the Bayesian threshold for the maximum forces is lowered in the selection of local reference calculations.
Description: Sets fraction by which the Bayesian threshold for the maximum forces is lowered in the selection of local reference calculations.
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At every sampling step each atom with it's environment is chosen as a local reaference configuration is chosen if it's predicted error in the force is larger than the Bayesian threshold for the maximum forces ({{TAG|ML_CTIFOR}}. {{TAG|ML_SCLC_CTIFOR}} lowers the threshold by multiplying it to {{TAG|ML_CTIFOR}}, but it doesn't effect the decision whether a sampling step (ab-initio calculation) is carried out or not, since the decision for sampling is done previously in a separate step.


== Related tags and articles ==
== Related tags and articles ==
{{TAG|ML_LMLFF}},
{{TAG|ML_LMLFF}}, {{TAG|ML_CTIFOR}}, {{TAG|ML_CX}}, {{TAG|ML_EPS_LOW}}


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[[Category:INCAR tag]][[Category:Machine-learned force fields]]
[[Category:INCAR tag]][[Category:Machine-learned force fields]]

Revision as of 11:31, 6 May 2022

ML_IREG = [real]
Default: ML_IREG = 0.8 

Description: Sets fraction by which the Bayesian threshold for the maximum forces is lowered in the selection of local reference calculations.


At every sampling step each atom with it's environment is chosen as a local reaference configuration is chosen if it's predicted error in the force is larger than the Bayesian threshold for the maximum forces (ML_CTIFOR. ML_SCLC_CTIFOR lowers the threshold by multiplying it to ML_CTIFOR, but it doesn't effect the decision whether a sampling step (ab-initio calculation) is carried out or not, since the decision for sampling is done previously in a separate step.

Related tags and articles

ML_LMLFF, ML_CTIFOR, ML_CX, ML_EPS_LOW