ML WTOTEN: Difference between revisions
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{{DEF|ML_WTOTEN|0.005|if {{TAG|ML_IWEIGHT}}{{=}}1|1.0|otherwise}} | {{DEF|ML_WTOTEN|0.005|if {{TAG|ML_IWEIGHT}}{{=}}1|1.0|otherwise}} | ||
Description: Sets a | Description: Sets a scaling of the fitted potential energy. | ||
---- | ---- | ||
For {{TAG|ML_IWEIGHT}}=2 and 3 (default), {{TAG|ML_WTOTEN}} | For {{TAG|ML_IWEIGHT}}=2 and 3 (default), the potential energy in the training data set is multiplied by {{TAG|ML_WTOTEN}} (unitless). We recommend increasing {{TAG|ML_WTOTEN}} if you plan to apply the force field in a simulation where the accuracy of the total energy is most important. This puts a focus on the energy error and is desirable, for instance, for the computation of defect-formation energies. | ||
For {{TAG|ML_IWEIGHT}}=1, {{TAG|ML_WTOTEN}} has the unit of eV/atom and | For {{TAG|ML_IWEIGHT}}=1, {{TAG|ML_WTOTEN}} has the unit of eV/atom, and the potential energy in the training data set is divided by it. | ||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG|ML_IWEIGHT}}, {{TAG|ML_WTIFOR}}, {{TAG|ML_WTSIF}}, {{TAG|ML_IALGO_LINREG}}, {{TAG|ML_LMLFF}} | {{TAG|ML_IWEIGHT}}, {{TAG|ML_WTIFOR}}, {{TAG|ML_WTSIF}}, {{TAG|ML_IALGO_LINREG}}, {{TAG|ML_LMLFF}} | ||
Latest revision as of 08:17, 3 October 2023
ML_WTOTEN = [real]
| Default: ML_WTOTEN | = 0.005 | if ML_IWEIGHT=1 |
| = 1.0 | otherwise |
Description: Sets a scaling of the fitted potential energy.
For ML_IWEIGHT=2 and 3 (default), the potential energy in the training data set is multiplied by ML_WTOTEN (unitless). We recommend increasing ML_WTOTEN if you plan to apply the force field in a simulation where the accuracy of the total energy is most important. This puts a focus on the energy error and is desirable, for instance, for the computation of defect-formation energies.
For ML_IWEIGHT=1, ML_WTOTEN has the unit of eV/atom, and the potential energy in the training data set is divided by it.
Related tags and articles
ML_IWEIGHT, ML_WTIFOR, ML_WTSIF, ML_IALGO_LINREG, ML_LMLFF