ML SION1: Difference between revisions
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{{TAGDEF|ML_FF_SION1_MB|[real]|0. | {{TAGDEF|ML_FF_SION1_MB|[real]|0.333333}} | ||
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. | 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. | ||
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The unit of {{TAG|ML_FF_SION1_MB}} is in <math>\AA</math>. | The unit of {{TAG|ML_FF_SION1_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. | ||
The default value for {{TAG|ML_FF_SION1_MB}} is chosen such that {{TAG|ML_FF_SION2_MB}} becomes 0.5. | |||
This tag is not used if {{TAG|ML_FF_IBROAD1_MB}}=1 (which is not the default). | This tag is not used if {{TAG|ML_FF_IBROAD1_MB}}=1 (which is not the default). | ||
Revision as of 10:22, 16 November 2020
ML_FF_SION1_MB = [real]
Default: ML_FF_SION1_MB = 0.333333
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. The default value for ML_FF_SION1_MB is chosen such that ML_FF_SION2_MB becomes 0.5. 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