ML WTIFOR: Difference between revisions
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{{TAGDEF|ML_WTIFOR|[real]}} | {{TAGDEF|ML_WTIFOR|[real]}} | ||
{{DEF|ML_WTIFOR|0. | {{DEF|ML_WTIFOR|0.005|if {{TAG|ML_IWEIGHT}}{{=}}1|1.0|otherwise}} | ||
Description: This tag sets the weight for the scaling of the forces in the training data within the machine learning force field method. | Description: This tag sets the weight for the scaling of the forces in the training data within the machine learning force field method. | ||
Revision as of 13:41, 9 December 2021
ML_WTIFOR = [real]
| Default: ML_WTIFOR | = 0.005 | if ML_IWEIGHT=1 |
| = 1.0 | otherwise |
Description: This tag sets the weight for the scaling of the forces 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 unit eV/Angstrom and is used to divide the data by it. For ML_IWEIGHT=2 and 3 the weights are unitless and multiplicative.
Related Tags and Sections
ML_LMLFF, ML_IWEIGHT, ML_WTOTEN, ML_WTSIF, ML_IALGO_LINREG