ML WTOTEN
ML_WTOTEN = [real]
| Default: ML_WTOTEN | = 0.005 | if ML_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_IWEIGHT=1 the weight has a unit of eV/atom and is used to divide the data by it. For ML_IWEIGHT=2 and 3 the weights are unitless and the data is multiplied by the weight.
Related Tags and Sections
ML_LMLFF, ML_IWEIGHT,ML_WTIFOR,ML_WTSIF