ML LMAX2: Difference between revisions

Revision as of 08:56, 23 August 2021

ML_LMAX2 = [integer]
Default: ML_LMAX2 = 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_LAFILT2 and ML_IAFILT2) with a filtering parameter of ML_AFILT2=0.002 is used where a value of ML_LMAX2=4 is perfectly safe for most applications. If the angular filter is switched off we recommend to use a value of ML_LMAX2=6 (this is then defaulted).

Related Tags and Sections

ML_LMLFF, ML_MRB1, ML_MRB2, ML_LAFILT2, ML_IAFILT2, ML_AFILT2

Examples that use this tag

@@ Line 1: / Line 1: @@
-{{TAGDEF|ML_FF_LMAX2_MB|[integer]|4}}
+{{TAGDEF|ML_LMAX2|[integer]|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 {{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).
+By default an angular filtering (see {{TAG|ML_LAFILT2}} and {{TAG|ML_IAFILT2}}) with a filtering parameter of {{TAG|ML_AFILT2}}=0.002 is used where a value of {{TAG|ML_LMAX2}}=4 is perfectly safe for most applications. If the angular filter is switched off we recommend to use a value of {{TAG|ML_LMAX2}}=6 (this is then defaulted).
 == Related Tags and Sections ==
-{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_MRB1_MB}}, {{TAG|ML_FF_MRB2_MB}}, {{TAG|ML_FF_LAFILT2_MB}}, {{TAG|ML_FF_IAFILT2_MB}}, {{TAG|ML_FF_AFILT2_MB}}
+{{TAG|ML_LMLFF}}, {{TAG|ML_MRB1}}, {{TAG|ML_MRB2}}, {{TAG|ML_LAFILT2}}, {{TAG|ML_IAFILT2}}, {{TAG|ML_AFILT2}}
-{{sc|ML_FF_LMAX2_MB|Examples|Examples that use this tag}}
+{{sc|ML_LMAX2|Examples|Examples that use this tag}}
 ----
 [[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]]