ML LSPARSDES: Difference between revisions

Revision as of 08:58, 23 August 2021

ML_LSPARSDES = [logical]
Default: ML_LSPARSDES = .FALSE.

Description: This tag specifies whether sparsification of the angular descriptors is done within machine learning force fields or not.

For details on the theory of angular descriptor sparsification see here.

To use the sparsification of angular descriptors set the following tags:

ML_LSPARSDES=.TRUE..
The number of the highest eigenvalues $k$ to which the correlation is measured via the leverage scoring: ML_NRANK_SPARSDES.
The ratio of the selected descriptors to the total number of descriptors: ML_RDES_SPARSDES. This tag controls the extent of the sparsification.

@@ Line 1: / Line 1: @@
-{{TAGDEF|ML_FF_LSPARSDES_MB|[logical]|.FALSE.}}
+{{TAGDEF|ML_LSPARSDES|[logical]|.FALSE.}}
 Description: This tag specifies whether sparsification of the angular descriptors is done within machine learning force fields or not.
@@ Line 7: / Line 7: @@
 To use the sparsification of angular descriptors set the following tags:
-*{{TAG|ML_FF_LSPARSDES_MB}}=''.TRUE.''.
+*{{TAG|ML_LSPARSDES}}=''.TRUE.''.
-*The number of the highest eigenvalues <math>k</math> to which the correlation is measured via the leverage scoring: {{TAG|ML_FF_NRANK_SPARSDES_MB}}.
+*The number of the highest eigenvalues <math>k</math> to which the correlation is measured via the leverage scoring: {{TAG|ML_NRANK_SPARSDES}}.
-*The ratio of the selected descriptors to the total number of descriptors: {{TAG|ML_FF_RDES_SPARSDES_MB}}. This tag controls the extent of the sparsification.
+*The ratio of the selected descriptors to the total number of descriptors: {{TAG|ML_RDES_SPARSDES}}. This tag controls the extent of the sparsification.
 == Related Tags and Sections ==
-{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_NRANK_SPARSDES_MB}}, {{TAG|ML_FF_RDES_SPARSDES_MB}}
+{{TAG|ML_LMLFF}}, {{TAG|ML_NRANK_SPARSDES}}, {{TAG|ML_RDES_SPARSDES}}
-{{sc|ML_FF_EPS_LOW|Examples|Examples that use this tag}}
+{{sc|ML_EPS_LOW|Examples|Examples that use this tag}}
 [[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]]