ML W1: Difference between revisions
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Description: This tag defines the weight for the radial (and angular) descriptor within the machine learning force field method. | 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 <math>W_{2 | 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> | <math>W_{2}=1.0-W_{1].</math> | ||
Revision as of 10:04, 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:
Failed to parse (Conversion error. Server ("cli") reported: "[INVALID]"): {\displaystyle W_{2}=1.0-W_{1].}
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