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Difference between revisions of "ML FF WTOTEN"

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If {{TAG|ML_FF_IWEIGHT}}=1 the weight has unit eV/atom and is used to divide the data by it. For {{TAG|ML_FF_IWEIGHT}}=2 and 3 the weights are unitless and multiplicative.
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If {{TAG|ML_FF_IWEIGHT}}=1 the weight has a unit of eV/atom and is used to divide the data by it. For {{TAG|ML_FF_IWEIGHT}}=2 and 3 the weights are unitless and the data is multiplied by the weight.
  
 
'''We advise to increase {{TAG|ML_FF_WTOTEN}} (at least to 10) whenever energies are important.'''
 
'''We advise to increase {{TAG|ML_FF_WTOTEN}} (at least to 10) whenever energies are important.'''

Revision as of 10:37, 11 November 2020

ML_FF_WTOTEN = [real] 

Default: ML_FF_WTOTEN = 0.005 if ML_FF_IWEIGHT=1
= 1.0 otherwise

Description: This tag sets the weight for the scaling of the total energy in the training data within the machine learning force field method.


If ML_FF_IWEIGHT=1 the weight has a unit of eV/atom and is used to divide the data by it. For ML_FF_IWEIGHT=2 and 3 the weights are unitless and the data is multiplied by the weight.

We advise to increase ML_FF_WTOTEN (at least to 10) whenever energies are important.

Related Tags and Sections

ML_FF_LMLFF, ML_FF_IWEIGHT,ML_FF_WTIFOR,ML_FF_WTSIF

Examples that use this tag