ML SION1: Difference between revisions
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== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_SION2_MB}}, {{TAG| | {{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_SION2_MB}}, {{TAG|ML_FF_RCUT1_MB}}, {{TAG|ML_FF_RCUT2_MB}}, {{TAG|ML_FF_MRB1_MB}}, {{TAG|ML_FF_MRB2_MB}} | ||
{{sc|ML_FF_SION1_MB|Examples|Examples that use this tag}} | {{sc|ML_FF_SION1_MB|Examples|Examples that use this tag}} | ||
Revision as of 10:20, 16 November 2020
ML_FF_SION1_MB = [real]
Default: ML_FF_SION1_MB = 0.333
Description: This tag specifies the width of the Gaussian functions used for broadening the atomic distributions for the radial descriptor within the machine learning force field method.
The unit of ML_FF_SION1_MB is in . Test calculations showed that a 1.5 smaller value for the broadening of the radial descriptor compared to the angular descriptor (see ML_FF_SION2_MB) gives optimal results. This tag is not used if ML_FF_IBROAD1_MB=1 (which is not the default).
Related Tags and Sections
ML_FF_LMLFF, ML_FF_SION2_MB, ML_FF_RCUT1_MB, ML_FF_RCUT2_MB, ML_FF_MRB1_MB, ML_FF_MRB2_MB