ML ISCALE TOTEN: Difference between revisions
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
{{TAGDEF|ML_FF_ISCALE_TOTEN_MB|[integer]|2}} | {{TAGDEF|ML_FF_ISCALE_TOTEN_MB|[integer]|2}} | ||
Description: This tag specifies how to scale the energy data | 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: | ||
Revision as of 09:24, 6 July 2021
ML_FF_ISCALE_TOTEN_MB = [integer]
Default: ML_FF_ISCALE_TOTEN_MB = 2
Description: This tag specifies how to scale the energy data 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.
- ML_FF_ISCALE_TOTEN_MB=2: The total energy is scaled to the average of the training data. This is the default setting.