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Difference between revisions of "ML FF WTOTEN"

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[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:VASP6]]
[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]]

Revision as of 11:06, 30 January 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 unit eV/atom and is used to divide the data by it. For ML_FF_IWEIGHT=2 and 3 the weights are unitless and multiplicative.

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