ML ISCALE TOTEN: Difference between revisions

Revision as of 17:55, 29 November 2019

ML_FF_ISCALE_TOTEN_MB = [integer]
Default: ML_FF_ISCALE_TOTEN_MB = 2

Description: This tag specifies how to scale the energy data for the many-body term in the machine learning force field method.

The following cases are possible:

ML_FF_ISCALE_TOTEN_MB=1: The total energy is scaled to the total energy of the isolated atoms given by ML_FF_EATOM. This is the default setting.
ML_FF_ISCALE_TOTEN_MB=2: The total energy is scaled to the average of the training data.

Revision as of 16:15, 13 May 2019 (view source) Karsai (talk \| contribs) No edit summary ← Older edit		Revision as of 17:55, 29 November 2019 (view source) Karsai (talk \| contribs) No edit summary Newer edit →
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	{{TAGDEF\|ML_FF_ISCALE_TOTEN_MB\|[integer]\|1}}		{{TAGDEF\|ML_FF_ISCALE_TOTEN_MB\|[integer]\|2}}

	Description: This tag specifies how to scale the energy data for the many-body term in the machine learning force field method.		Description: This tag specifies how to scale the energy data for the many-body term in the machine learning force field method.