ML ISCALE TOTEN: Difference between revisions
(Created page with "{{TAGDEF|ML_FF_ISCALE_TOTEN_MB|[integer]|1}} Description: ---- == Related Tags and Sections == {{sc|ML_FF_ISCALE_TOTEN_MB|Examples|Examples that use this tag}} ---- Cate...") |
No edit summary |
||
| Line 1: | Line 1: | ||
{{TAGDEF|ML_FF_ISCALE_TOTEN_MB|[integer]|1}} | {{TAGDEF|ML_FF_ISCALE_TOTEN_MB|[integer]|1}} | ||
Description: | 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: | |||
*{{TAG|ML_FF_ISCALE_TOTEN_MB}}=1: The total energy is scaled to the total energy of the isolated atoms given by {{TAG|ML_FF_EATOM}}. This is the default setting. | |||
*{{TAG|ML_FF_ISCALE_TOTEN_MB}}=2: The total energy is scaled to the average of the training data. | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_EATOM}} | |||
{{sc|ML_FF_ISCALE_TOTEN_MB|Examples|Examples that use this tag}} | {{sc|ML_FF_ISCALE_TOTEN_MB|Examples|Examples that use this tag}} | ||
---- | ---- | ||
[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]] | [[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:VASP6]] | ||
Revision as of 16:15, 13 May 2019
ML_FF_ISCALE_TOTEN_MB = [integer]
Default: ML_FF_ISCALE_TOTEN_MB = 1
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.