ML ISCALE TOTEN: Difference between revisions
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The following cases are possible: | The following cases are possible: | ||
*{{ | *{{TAGO|ML_ISCALE_TOTEN|1}}: The total energy is scaled to the total energy of the isolated atoms given by {{TAG|ML_EATOM_REF}}. | ||
*{{ | *{{TAGO|ML_ISCALE_TOTEN|2}}: The total energy is scaled to the average of the training data. This is the default setting. | ||
== Related tags and articles == | == Related tags and articles == | ||
Latest revision as of 10:02, 19 February 2024
ML_ISCALE_TOTEN = [integer]
Default: ML_ISCALE_TOTEN = 2
Description: This tag specifies how to scale the energy data in the machine learning force field method.
The following cases are possible:
ML_ISCALE_TOTEN = 1: The total energy is scaled to the total energy of the isolated atoms given by ML_EATOM_REF.ML_ISCALE_TOTEN = 2: The total energy is scaled to the average of the training data. This is the default setting.