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Show new changes starting from 15:03, 18 December 2024

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18 December 2024

14:46

Category:Bethe-Salpeter equations‎ diffhist +1‎ Tal talk contribs

			14:42		(Deletion log)‎ [Huebsch‎; Karsai‎ (5×)]
					14:42 Karsai talk contribs deleted page Construction:ML ICRITERIA ‎(content was: "{{DISPLAYTITLE:ML_ICRITERIA}} {{TAGDEF\|ML_ICRITERIA\|[integer]}} {{DEF\|ML_ICRITERIA\|3\|if {{TAG\|ML_MODE}} {{=}} SELECT and {{TAG\|ML_CALGO}} {{=}} 1\|1\| if {{TAG\|ML_MODE}} !{{=}} SELECT and {{TAG\|ML_CALGO}} {{=}} 1\|0\|if {{TAG\|ML_CALGO}}{{=}} 0 }} Description: Decides how the error threshold ({{TAG\|ML_CTIFOR}}) is updated within the machine learning force field method. {{TAG\|ML_CTIF...", and the only contributor was "Karsai" (talk))
					14:41 Karsai talk contribs deleted page Construction:ML CTIFOR ‎(content was: "{{DISPLAYTITLE:ML_CTIFOR}} {{DEF\|ML_CTIFOR\|0.002\|if {{TAG\|ML_CALGO}} {{=}} 0\|0.02\|if {{TAG\|ML_CALGO}} {{=}} 1}} Description: This flag sets the threshold for the error estimation in the machine learning force field method. ---- The use of this tag in combination with the learning algorithms is described here: Machine learning force field calculations: Basics#Sampling of traini...", and the only contributor was "Karsai" (talk))
					14:39 Karsai talk contribs deleted page Construction:ML CALGO ‎(content was: "{{DISPLAYTITLE:ML_CALGO}} {{TAGDEF\|ML_CALGO\|[integer]\|0}} Description: Chooses error estimation type for on-the-fly training or reselection of local referenc configurations. ---- This tag chooes which algorithm is employed for the error estimation in {{TAG\|ML_MODE}}=''TRAIN'' or ''SELECT''. The following two choices are available: *{{TAG\|ML_CALGO}}=0: Bayesian error estimation....", and the only contributor was "Karsai" (talk))
					14:39 Karsai talk contribs deleted page Construction:ML IERR ‎(content was: "{{DISPLAYTITLE:ML_IERR}} {{TAGDEF\|ML_IERR\|[integer]\|0}} Description: Calculation and output frequency of error estimates for {{TAG\|ML_MODE}}=''RUN'' computations. ---- This tag sets the interval in units of molecular-dynamics steps at which the error estimates are written to the {{TAG\|ML_LOGFILE}}. The error estimate is computed by utilizing the spilling factor if a refit with {{TAG\|ML_MODE}}=''REFIT'' was done. The Ma...")
					14:34 Karsai talk contribs deleted page Construction:Best practices for machine-learned force fields ‎(content was: "Using the machine-learning-force-fields method, VASP can construct force fields based on ab-initio simulations. When constructing, testing, re-learning, and applying a force field, many aspects must be carefully considered. Some best practices are listed here, but note that the list is not exhaustive and the method has not yet been appli...", and the only contributor was "Karsai" (talk))
					14:11 Huebsch talk contribs deleted page Construction:LPARDH5 ‎(content was: "{{TAGDEF\|LPARDH5\|[logical]\|.FALSE.}} Description: {{TAG\|LPARDH5}} determines whether the partial charges are written to {{FILE\|PARCHG}} or {{FILE\|vaspout.h5}}. {{NB\|mind\|This tag is only available as of VASP.6.5.0.}} ---- Partial charges can be calculated as a postprocessing step when {{TAG\|LPARD}} = .TRUE.. The output is written to one or...", and the only contributor was "Wolloch" (talk))

14:42

ML ICRITERIA‎ diffhist +117‎ Karsai talk contribs

14:40

ML CTIFOR‎ diffhist +214‎ Karsai talk contribs

N 14:39

ML CALGO‎ diffhist +1,133‎ Karsai talk contribs (Created page with "{{DISPLAYTITLE:ML_CALGO}} {{TAGDEF|ML_CALGO|[integer]|0}} Description: Chooses error estimation type for on-the-fly training or reselection of local referenc configurations. ---- This tag chooes which algorithm is employed for the error estimation in {{TAG|ML_MODE}}=''TRAIN'' or ''SELECT''. The following two choices are available: *{{TAG|ML_CALGO}}=0: Bayesian error estimation. Constant or variable threshold. Default. *{{TAG|ML_CALGO}}=1: Spilling factor. Constant thr...")