ML_WTOTEN

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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

Examples that use this tag