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. | ||
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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 [math]\displaystyle{ W_{2} }[/math] is internally derived from the weight of the radial descriptor [math]\displaystyle{ W_{1} }[/math] as:
[math]\displaystyle{ 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.
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