ML_WTOTEN
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