ML LMAX2: Difference between revisions
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Description: This tag specifies the maximum angular momentum quantum number of spherical harmonics used to expand atomic distributions within the machine learning force field method. | Description: This tag specifies the maximum angular momentum quantum number of spherical harmonics used to expand atomic distributions within the machine learning force field method. | ||
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By default an angular filtering (see {{TAG|ML_FF_LAFILT2_MB}} and {{TAG|ML_FF_IAFILT2_MB}}) with a filtering parameter of {{TAG|ML_FF_AFILT2_MB}}=0.002 is used where a value of {{TAG|ML_FF_LMAX2_MB}}=4 is perfectly safe for most applications. If the angular filter is switched off we recommend to use a value of {{TAG|ML_FF_LMAX2_MB}}=6 (this is then defaulted). | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 07:47, 8 June 2021
ML_FF_LMAX2_MB = [integer]
Default: ML_FF_LMAX2_MB = 4
Description: This tag specifies the maximum angular momentum quantum number of spherical harmonics used to expand atomic distributions within the machine learning force field method.
By default an angular filtering (see ML_FF_LAFILT2_MB and ML_FF_IAFILT2_MB) with a filtering parameter of ML_FF_AFILT2_MB=0.002 is used where a value of ML_FF_LMAX2_MB=4 is perfectly safe for most applications. If the angular filter is switched off we recommend to use a value of ML_FF_LMAX2_MB=6 (this is then defaulted).
Related Tags and Sections
ML_FF_LMLFF, ML_FF_MSPL1_MB, ML_FF_MSPL2_MB, ML_FF_NR1_MB, ML_FF_NR2_MB, ML_FF_MRB1_MB, ML_FF_MRB2_MB