ML CTIFOR: Difference between revisions
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Description: This flag sets the threshold for the Bayesian error estimation on the force within the machine learning force field method. | Description: This flag sets the threshold for the Bayesian error estimation on the force within the machine learning force field method. | ||
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The | The use of this tag in combination with the learning algorithms is described here: [[Machine learning force field calculations: Basics#Sampling of training data and local reference configurations|here]]. | ||
The initial threshold is set to the value provided by {{TAG|ML_CTIFOR}} (the unit is eV/Angstrom). The behaviour how the threshold is further controlled is given by {{TAG|ML_ICRITERIA}}. | The initial threshold is set to the value provided by {{TAG|ML_CTIFOR}} (the unit is eV/Angstrom). The behaviour how the threshold is further controlled is given by {{TAG|ML_ICRITERIA}}. | ||
Revision as of 17:37, 23 March 2022
ML_CTIFOR = [real]
Default: ML_CTIFOR =
Description: This flag sets the threshold for the Bayesian error estimation on the force within the machine learning force field method.
The use of this tag in combination with the learning algorithms is described here: here.
The initial threshold is set to the value provided by ML_CTIFOR (the unit is eV/Angstrom). The behaviour how the threshold is further controlled is given by ML_ICRITERIA.
Related Tags and Sections
ML_LMLFF, ML_ICRITERIA, ML_MHIS, ML_CSIG, ML_CSLOPE, ML_CDOUB, ML_CX, ML_NMDINT, ML_MCONF_NEW