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Difference between revisions of "ML FF ISOAP1 MB"
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{{TAGDEF|ML_FF_ISOAP1_MB|[integer]|1}} | {{TAGDEF|ML_FF_ISOAP1_MB|[integer]|1}} | ||
| − | Description: | + | Description: This tag defines the type of the SOAP kernel for the radial descriptor in the machine learning force field method. |
---- | ---- | ||
| + | Is only set if {{TAG|ML_FF_LMLMB}}=''.TRUE.'' | ||
| + | |||
| + | The following cases are possible: | ||
| + | *{{TAG|ML_FF_ISOAP1}}=1: The Full definition of the radial descriptor is used. | ||
| + | *{{TAG|ML_FF_ISOAP1}}=2: Diagonal approximation of the radial descriptor is used. | ||
| + | *{{TAG|ML_FF_ISOAP1}}=3: Reduced definition of the radial descriptor is used. | ||
| + | *{{TAG|ML_FF_ISOAP1}}=5: Diagonal definition of the radial mesh within the radial descriptor is used. | ||
| − | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
| − | {{TAG|ML_FF_LMLMB}} | + | {{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_LMLMB}}, {{TAG|ML_FF_ISOAP2}} |
{{sc|ML_FF_ISOAP1_MB|Examples|Examples that use this tag}} | {{sc|ML_FF_ISOAP1_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 16:40, 13 May 2019
ML_FF_ISOAP1_MB = [integer]
Default: ML_FF_ISOAP1_MB = 1
Description: This tag defines the type of the SOAP kernel for the radial descriptor in the machine learning force field method.
Is only set if ML_FF_LMLMB=.TRUE.
The following cases are possible:
- ML_FF_ISOAP1=1: The Full definition of the radial descriptor is used.
- ML_FF_ISOAP1=2: Diagonal approximation of the radial descriptor is used.
- ML_FF_ISOAP1=3: Reduced definition of the radial descriptor is used.
- ML_FF_ISOAP1=5: Diagonal definition of the radial mesh within the radial descriptor is used.
Related Tags and Sections
ML_FF_LMLFF, ML_FF_LMLMB, ML_FF_ISOAP2
