ML LSPARSDES: Difference between revisions

Revision as of 19:35, 11 October 2021

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

Description: This tag specifies whether angular descriptor sparsification is enabled within the machine learning force field method.

For details on the theory how angular descriptor are sparsified 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_LSPARSDES|[logical]|.FALSE.}}
-Description: This tag specifies whether sparsification of the angular descriptors is done within machine learning force fields or not.
+Description: This tag specifies whether angular descriptor sparsification is enabled within the machine learning force field method.
 ----
-For details on the theory of angular descriptor sparsification see [[Machine learning force field: Theory#Sparsification of angular descriptors|here]].
+For details on the theory how angular descriptor are sparsified see [[Machine learning force field: Theory#Sparsification of angular descriptors|here]].
 To use the sparsification of angular descriptors set the following tags: