ML MRB1: Difference between revisions
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{{TAGDEF|ML_FF_MRB1_MB|[integer]|{{TAG|ML_FF_MRB2_MB}}/2}} | {{TAGDEF|ML_FF_MRB1_MB|[integer]|{{TAG|ML_FF_MRB2_MB}}/2}} | ||
Description: This tag sets the number of radial basis sets used to expand the atomic distribution for the radial descriptor | 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. | ||
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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|jinnouchi:prb:2019}}. | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 13:19, 27 May 2019
ML_FF_MRB1_MB = [integer]
Default: ML_FF_MRB1_MB = ML_FF_MRB2_MB/2
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 .
Related Tags and Sections
ML_FF_LMLFF, ML_FF_MRB2_MB, ML_FF_W1_MB, ML_FF_W2_MB