ML ISCALE TOTEN: Difference between revisions
m (Karsai moved page ML FF ISCALE TOTEN MB to ML ISCALE TOTEN) |
No edit summary |
||
| Line 1: | Line 1: | ||
{{TAGDEF| | {{TAGDEF|ML_ISCALE_TOTEN|[integer]|2}} | ||
Description: This tag specifies how to scale the energy data in the machine learning force field method. | Description: This tag specifies how to scale the energy data in the machine learning force field method. | ||
---- | ---- | ||
The following cases are possible: | The following cases are possible: | ||
*{{TAG| | *{{TAG|ML_ISCALE_TOTEN}}=1: The total energy is scaled to the total energy of the isolated atoms given by {{TAG|ML_EATOM_REF}}. | ||
*{{TAG| | *{{TAG|ML_ISCALE_TOTEN}}=2: The total energy is scaled to the average of the training data. This is the default setting. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG| | {{TAG|ML_LMLFF}}, {{TAG|ML_EATOM_REF}} | ||
{{sc| | {{sc|ML_ISCALE_TOTEN|Examples|Examples that use this tag}} | ||
---- | ---- | ||
[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]] | [[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]] | ||
Revision as of 08:47, 23 August 2021
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.