ML MRB1: Difference between revisions
(Created page with "{{TAGDEF|ML_FF_MRB1_MB|[integer]|ML_FF_MRB2_MB/2}} Description: ---- == Related Tags and Sections == {{sc|ML_FF_MRB1_MB|Examples|Examples that use this tag}} ---- Catego...") |
No edit summary |
||
(9 intermediate revisions by the same user not shown) | |||
Line 1: | Line 1: | ||
{{TAGDEF|ML_FF_MRB1_MB|[integer]| | {{TAGDEF|ML_FF_MRB1_MB|[integer]|NINT({{TAG|ML_FF_RCUT1_MB}}/{{TAG|ML_FF_SION1_MB}})}} | ||
Description: | Description: This tag sets the number of radial basis sets used to expand the atomic distribution for the radial descriptor within the machine learning force field method. | ||
---- | ---- | ||
The value of {{TAG|ML_FF_MRB1_MB}} depends on the choice of the cut-off radius ({{TAG|ML_FF_RCUT1_MB}} and the width of the Gaussian functions used in the broadening of the atomic distributions {{TAG|ML_FF_SION1_MB}}. The error of the basis calculated on a predetermined grid is calculated on the beginning of the calculations (for details see reference {{cite|jinnouchi2:arx:2019}}). | |||
== References == | |||
<references/> | |||
<noinclude> | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_MRB2_MB}}, {{TAG|ML_FF_W1_MB}}, {{TAG|ML_FF_RCUT1_MB}}, {{TAG|ML_FF_RCUT2_MB}}, {{TAG|ML_FF_SION1_MB}}, {{TAG|ML_FF_SION2_MB}} | |||
{{sc|ML_FF_MRB1_MB|Examples|Examples that use this tag}} | {{sc|ML_FF_MRB1_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: Alpha]] |
Revision as of 10:25, 16 November 2020
ML_FF_MRB1_MB = [integer]
Default: ML_FF_MRB1_MB = NINT(ML_FF_RCUT1_MB/ML_FF_SION1_MB)
Description: This tag sets the number of radial basis sets used to expand the atomic distribution for the radial descriptor within the machine learning force field method.
The value of ML_FF_MRB1_MB depends on the choice of the cut-off radius (ML_FF_RCUT1_MB and the width of the Gaussian functions used in the broadening of the atomic distributions ML_FF_SION1_MB. The error of the basis calculated on a predetermined grid is calculated on the beginning of the calculations (for details see reference [1]).
References
Related Tags and Sections
ML_FF_LMLFF, ML_FF_MRB2_MB, ML_FF_W1_MB, ML_FF_RCUT1_MB, ML_FF_RCUT2_MB, ML_FF_SION1_MB, ML_FF_SION2_MB