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- 14:10, 20 March 2024 Karsai talk contribs deleted page Construction:ML NRANK SPARSDES (content was: "{{DISPLAYTITLE:ML_NRANK_SPARSDES}} {{TAGDEF|ML_NRANK_SPARSDES|[integer]|5}} Description: This tag sets the number of highest eigenvalues to which the correlation is measured within the angular descriptor sparsification (within the machine learning force field method). {{NB|mind|This tag is only available as of VASP 6.4.3.}} ---- This tag usually does not need to be changed by th...", and the only contributor was "Karsai" (talk))
- 14:09, 20 March 2024 Karsai talk contribs deleted page Construction:ML RDES SPARSDES (content was: "{{DISPLAYTITLE:ML_RDES_SPARSDES}} {{TAGDEF|ML_RDES_SPARSDES|[real]|0.5}} Description: Sets the ratio of descriptors kept during angular-descriptor sparsification. {{NB|mind|This tag is only available as of VASP 6.4.3.}} ---- During angular-descriptor sparsification ({{TAG|ML_LSPARSDES}}=T), insignifi...", and the only contributor was "Karsai" (talk))
- 14:08, 20 March 2024 Karsai talk contribs deleted page Construction:ML LSPARSDES (content was: "{{DISPLAYTITLE:ML_LSPARSDES}} {{TAGDEF|ML_LSPARSDES|[logical]|.FALSE.}} Description: Specifies whether angular-descriptor sparsification is enabled within the machine learning force field method. {{NB|mind|This tag is only available as of VASP 6.4.3.}} ---- To use the Machine learning force field: Theory#Sparsification of angular descriptors|sparsification of angular descripto...", and the only contributor was "Karsai" (talk))
- 14:07, 20 March 2024 Karsai talk contribs deleted page Construction:ML DESC TYPE (content was: "{{DISPLAYTITLE:ML_DESC_TYPE}} {{TAGDEF|ML_DESC_TYPE|[integer]|0}} Description: This tag selects the descriptor type of the three-body descriptor used in machine learning force fields. {{NB|mind|This tag is only available as of VASP 6.4.3.}} ---- {{NB|mind|This tag is only available for {{TAG|ML_MODE}}{{=}}'refit' and {{TAG|ML_MODE}}{{=}}'run'}}. This tag selects how the three-bo...", and the only contributor was "Karsai" (talk))
- 13:56, 20 March 2024 Karsai talk contribs created page ML DESC TYPE (Created page with "{{DISPLAYTITLE:ML_DESC_TYPE}} {{TAGDEF|ML_DESC_TYPE|[integer]|0}} Description: This tag selects the descriptor type of the three-body descriptor used in machine learning force fields. {{NB|mind|This tag is only available as of VASP 6.4.3.}} ---- {{NB|mind|This tag is only available for {{TAG|ML_MODE}}{{=}}'refit' and {{TAG|ML_MODE}}{{=}}'run'}}. This tag selects how the three-body descriptor is calculated and the following options are available: *{{TAG|ML_DESC_TYPE}}=0:...")
- 22:16, 7 February 2024 Karsai talk contribs created page File:Pareto Azobenzene.png
- 22:16, 7 February 2024 Karsai talk contribs uploaded File:Pareto Azobenzene.png
- 21:56, 7 February 2024 Karsai talk contribs created page File:Pareto Ethanol.png
- 21:56, 7 February 2024 Karsai talk contribs uploaded File:Pareto Ethanol.png
- 14:45, 10 January 2024 Karsai talk contribs created page Construction:ML NRANK SPARSDES (Created page with "{{DISPLAYTITLE:ML_NRANK_SPARSDES}} {{TAGDEF|ML_NRANK_SPARSDES|[integer]|5}} Description: This tag sets the number of highest eigenvalues to which the correlation is measured within the angular descriptor sparsification (within the machine learning force field method). ---- This tag usually should not be changed by the user! For details on the theory of angular descriptor sparsification see Machine learning force field: Theory#Sparsification of angular descriptors|her...")
- 14:43, 10 January 2024 Karsai talk contribs created page Construction:ML RDES SPARSDES (Created page with "{{DISPLAYTITLE:ML_RDES_SPARSDES}} {{TAGDEF|ML_RDES_SPARSDES|[real]|0.5}} Description: Sets the ratio of descriptors kept during angular-descriptor sparsification. ---- During angular-descriptor sparsification ({{TAG|ML_LSPARSDES}}=T), insignificant angular descriptors are removed based on a leverage scoring. The percentage of angular descriptors that are kept is determined by the value of {{...")
- 12:30, 10 January 2024 Karsai talk contribs created page Construction:ML LSPARSDES (Created page with "{{DISPLAYTITLE:ML_LSPARSDES}} {{TAGDEF|ML_LSPARSDES|[logical]|.FALSE.}} Description: Specifies whether angular-descriptor sparsification is enabled within the machine learning force field method. {{NB|mind|This tag is only available as of VASP 6.5.0.}} ---- To use the sparsification of angular descriptors set the following tags: *{{TAG|ML_LSPARSDES}}=''.TRUE.''. *The ratio of the selected de...")
- 11:40, 8 January 2024 Karsai talk contribs created page Construction:ML DESC TYPE (Created page with "{{DISPLAYTITLE:ML_DESC_TYPE}} {{TAGDEF|ML_DESC_TYPE|[integer]|1}} Description: This tag selects the descriptor type used in machine learning force fields. ---- This tag is only available for {{TAG|ML_MODE}}='refit' and {{TAG|ML_MODE}}='run'. == Related tags and articles == {{TAG|ML_LMLFF}}, {{TAG|ML_MODE}}, {{TAG|ML_LSPARSDES}}, {{TAG|ML_RDES_SPARSDES}} {{sc|ML_IALGO_LINREG|Examples|Examples that use this tag}} ---- Category:INCAR tagCategory:Machine-learned fo...")
- 11:58, 5 October 2023 Karsai talk contribs created page Construction:Category:Biased molecular dynamics (Created page with "== Theoretical background == The probability density for a geometric parameter ΞΎ of the system driven by a Hamiltonian: :<math> H(q,p) = T(p) + V(q), \; </math> with ''T''...")
- 10:34, 10 August 2023 Karsai talk contribs deleted page Construction:ISIF (content was: "{{TAGDEF|ISIF|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 4 {{!}} 5 {{!}} 6 {{!}} 7}} {{DEF|ISIF|0|for {{TAG|IBRION}}{{=}}0 (molecular dynamics) or {{TAG|LHFCALC}}{{=}}.TRUE.|2|else}} Description: {{TAG|ISIF}} determines whether the stress tensor is calculated and which principal degrees-of-freedom are allowed to change in relaxation and molecular dynamics runs. ---- {{TAG|ISIF}} determines whet...", and the only contributor was "Jona" (talk))
- 10:23, 10 July 2023 Karsai talk contribs created page Construction:Best practices for machine-learned force fields (Created page with "Using the machine-learning-force-fields method, VASP can construct force fields based on ab-initio simulations. When constructing, t...")
- 15:34, 3 July 2023 Karsai talk contribs moved page Construction:Machine learning force field: Theory to Machine learning force field: Theory
- 15:34, 3 July 2023 Karsai talk contribs deleted page Machine learning force field: Theory (content was: "Here we present the theory for on-the-fly machine learning force fields. The theory will be presented in a very condensed manner and for a more detailed description of the methods, we refer the readers to Refs. {{cite|jinnouchi:prl:2019}}, {{cite|jinnouchi2:arx:2019}} and {{cite|jinnouchi:jcm:20}}. == Introduction == Molecular dynamics is one of the most important methods for th...", and the only contributor was "Karsai" (talk))
- 12:52, 16 June 2023 Karsai talk contribs created page Construction:Machine learning force field: Theory (Created page with "Here we present the theory for on-the-fly machine learning force fields. The theory will be presented in a very condensed manner and for a more detailed description of the met...")
- 09:03, 28 April 2023 Karsai talk contribs deleted page Construction:ML MCONF (content before blanking was: "{{DISPLAYTITLE:ML_MCONF}} {{TAGDEF|ML_MCONF|[integer]|see below}} Description: This tag sets the maximum number of structures stored in memory that are used for training in the machine learning force field method. ---- The defaults for {{TAG|ML_MCONF}} are different for each different {{TAG|ML_MODE}} setting. Here are the defaults for each mode: *{{TAG|ML_MODE}}='TRAIN': **No {{TAG|ML_AB}} present (learning from scratch): <math>\quad</math> min(1500, max(1,{{T...")