ML WTSIF: Difference between revisions
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[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]] | [[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]] | ||
Revision as of 15:22, 29 February 2020
ML_FF_WTSIF = [real]
| Default: ML_FF_WTSIF | = 5.0 | 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 kBar and is used to divide the data by it. For ML_FF_IWEIGHT=2 and 3 the weights are unitless and multiplicative
Related Tags and Sections
ML_FF_LMLFF, ML_FF_IWEIGHT,ML_FF_WTIFOR,ML_FF_WTOTEN