ML W1: Difference between revisions
No edit summary |
No edit summary |
||
| Line 5: | Line 5: | ||
The weight for the angular descriptor <math>W_{2}</math> is internally derived from the weight of the radial descriptor <math>W_{1}</math> as: | The weight for the angular descriptor <math>W_{2}</math> is internally derived from the weight of the radial descriptor <math>W_{1}</math> as: | ||
<math>W_{2}=1.0-W_{1 | <math>W_{2}=1.0-W_{1}.</math> | ||
By default this descriptor is used together with the angular descriptor with equal weights. If the weight of either becomes 0 then the internal routines for that descriptor are mostly skipped. | By default this descriptor is used together with the angular descriptor with equal weights. If the weight of either becomes 0 then the internal routines for that descriptor are mostly skipped. | ||
Revision as of 10:05, 16 November 2020
ML_FF_W1_MB = [real]
Default: ML_FF_W1_MB = 0.5
Description: This tag defines the weight for the radial (and angular) descriptor within the machine learning force field method.
The weight for the angular descriptor is internally derived from the weight of the radial descriptor as:
By default this descriptor is used together with the angular descriptor with equal weights. If the weight of either becomes 0 then the internal routines for that descriptor are mostly skipped.
Related Tags and Sections
ML_FF_LMLFF, ML_FF_ISOAP1_MB, ML_FF_ISOAP2_MB, ML_FF_RCUT1_MB, ML_FF_RCUT2_MB, ML_FF_SION1_MB,ML_FF_SION2_MB