ML W1

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.

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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_RCUT1_MB, ML_FF_RCUT2_MB, ML_FF_SION1_MB,ML_FF_SION2_MB

Examples that use this tag

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