ML SION2: Difference between revisions
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The unit of {{TAG|ML_FF_SION2_MB}} is in <math>\AA</math>. | The unit of {{TAG|ML_FF_SION2_MB}} is in <math>\AA</math>. | ||
Test calculations showed that a 1.5 smaller value for the broadening of the radial descriptor compared to the angular descriptor (see {{TAG|ML_FF_SION2_MB}}) gives optimal results. | Test calculations showed that a 1.5 smaller value for the broadening of the radial descriptor compared to the angular descriptor (see {{TAG|ML_FF_SION2_MB}}) gives optimal results. | ||
This tag is not used if {{TAG|ML_FF_IBROAD1_MB}}=1 (which is not the default). | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_SION1_MB}}, {{TAG| | {{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_SION1_MB}}, {{TAG|ML_FF_RCUT1_MB}}, {{TAG|ML_FF_RCUT2_MB}}, {{TAG|ML_FF_MRB1_MB}}, {{TAG|ML_FF_MRB2_MB}} | ||
{{sc|ML_FF_SION2_MB|Examples|Examples that use this tag}} | {{sc|ML_FF_SION2_MB|Examples|Examples that use this tag}} | ||
Revision as of 10:20, 16 November 2020
ML_FF_SION2_MB = [real]
| Default: ML_FF_SION2_MB | = none | if ML_FF_IBROAD2_MB=1 |
| = 0.5 | otherwise |
Description: This tag specifies the width of the Gaussian functions used for broadening the atomic distributions of the angular descriptor within the machine learning force field method.
The unit of ML_FF_SION2_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_SION1_MB, ML_FF_RCUT1_MB, ML_FF_RCUT2_MB, ML_FF_MRB1_MB, ML_FF_MRB2_MB