ML LUSE NAMES: Difference between revisions
(Created page with "{{DISPLAYTITLE:ML_LUSE_NAMES}} {{TAGDEF|ML_LUSE_NAMES|[logical]|.FALSE.}} Description: Decides whether trainings structures are additionally subdivided into groupes internally due to their structure name. ---- == Related tags and articles == {{TAG|ML_LMLFF}}, {{TAG|ML_WTOTEN}}, {{TAG|ML_WTIFOR}}, {{TAG|ML_WTSIF}}, {{TAG|ML_IWEIGHT}} {{sc|ML_IWEIGHT|Examples|Examples that use this tag}} ---- Category:INCAR tagCategory:Machine-learned force fields") |
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Description: Decides whether trainings structures are additionally subdivided into groupes internally due to their structure name. | Description: Decides whether trainings structures are additionally subdivided into groupes internally due to their structure name. | ||
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This tag is important if the normalization via averages over subset standard deviations ({{TAG|ML_IWEIGHT}}=3) is employed. | |||
By default ({{TAG|ML_LUSE_NAMES}}=''.FALSE.'') the division into subsets is based on the atom types and number of atoms per type. If two systems contain the same atom types and the same number of atoms per type then they are considered to be in the same subset. To further divide them into subsets set {{TAG|ML_LUSE_NAMES}}=''.TRUE.'' and choose different system names in the first line of the {{TAG|POSCAR}} file. | |||
== Related tags and articles == | == Related tags and articles == | ||
Revision as of 15:03, 29 August 2024
ML_LUSE_NAMES = [logical]
Default: ML_LUSE_NAMES = .FALSE.
Description: Decides whether trainings structures are additionally subdivided into groupes internally due to their structure name.
This tag is important if the normalization via averages over subset standard deviations (ML_IWEIGHT=3) is employed. By default (ML_LUSE_NAMES=.FALSE.) the division into subsets is based on the atom types and number of atoms per type. If two systems contain the same atom types and the same number of atoms per type then they are considered to be in the same subset. To further divide them into subsets set ML_LUSE_NAMES=.TRUE. and choose different system names in the first line of the POSCAR file.
Related tags and articles
ML_LMLFF, ML_WTOTEN, ML_WTIFOR, ML_WTSIF, ML_IWEIGHT