ML WTOTEN: Difference between revisions
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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 | 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