ML WTOTEN: Difference between revisions
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[[Category:INCAR tag]][[Category:Machine | [[Category:INCAR tag]][[Category:Machine-learned force fields]] | ||
Revision as of 13:32, 8 April 2022
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.
ML_IWEIGHT, ML_WTOTEN, ML_WTIFOR, ML_WTSIF form a group of tags which set the normalization and weighting of ab initio training data, i.e. energies, forces and stresses of the training structures. The main control tag is ML_IWEIGHT, please also have a look at its detailed description. 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 articles
ML_LMLFF, ML_IWEIGHT, ML_WTIFOR, ML_WTSIF, ML_IALGO_LINREG