ML SION2: Difference between revisions
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
{{TAGDEF|ML_FF_SION2_MB|[real] | {{TAGDEF|ML_FF_SION2_MB|[real]|1.5*{{TAG|ML_FF_SION1_MB}}}} | ||
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. | 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. | ||
Revision as of 10:21, 16 November 2020
ML_FF_SION2_MB = [real]
Default: ML_FF_SION2_MB = 1.5*ML_FF_SION1_MB
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