ML MRB1: Difference between revisions

Revision as of 10:24, 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

↑ R. Jinnouchi, F. Karsai, and G. Kresse, Phys. Rev. B 100, 014105 (2019).

Related Tags and Sections

ML_FF_LMLFF, ML_FF_MRB2_MB, ML_FF_W1_MB, ML_FF_W2_MB

Examples that use this tag

[jinnouchi2:arx:2019-1] R. Jinnouchi, F. Karsai, and G. Kresse, Phys. Rev. B 100, 014105 (2019).

[1]

Revision as of 15:19, 29 February 2020 (view source) Karsai (talk \| contribs) No edit summary ← Older edit		Revision as of 10:24, 16 November 2020 (view source) Karsai (talk \| contribs) No edit summary Newer edit →
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	{{TAGDEF\|ML_FF_MRB1_MB\|[integer]\|{{TAG\|~~ML_FF_MRB2_MB~~}}/2}}		{{TAGDEF\|ML_FF_MRB1_MB\|[integer]\|NINT({{TAG\|ML_FF_RCUT1_MB}}/{{TAG\|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.		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.