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• 06:48, 23 August 2021 Karsai talk contribs moved page ML FF NMDINT to ML NMDINT
• 06:47, 23 August 2021 Karsai talk contribs moved page ML FF NHYP1 MB to ML NHYP
• 06:47, 23 August 2021 Karsai talk contribs moved page ML FF NATOM COUPLED MB to ML NATOM COUPLED
• 06:46, 23 August 2021 Karsai talk contribs moved page ML FF MRB2 MB to ML MRB2
• 06:46, 23 August 2021 Karsai talk contribs moved page ML FF MRB1 MB to ML MRB1
• 06:45, 23 August 2021 Karsai talk contribs moved page ML FF MHIS to ML MHIS
• 06:45, 23 August 2021 Karsai talk contribs moved page ML FF MCONF NEW to ML MCONF NEW
• 06:45, 23 August 2021 Karsai talk contribs moved page ML FF MCONF to ML MCONF
• 06:44, 23 August 2021 Karsai talk contribs moved page ML FF MB MB to ML MB
• 06:44, 23 August 2021 Karsai talk contribs moved page ML FF LSPARSDES MB to ML LSPARSDES
• 06:44, 23 August 2021 Karsai talk contribs moved page ML FF LMLFF to ML LMLFF
• 06:43, 23 August 2021 Karsai talk contribs moved page ML FF LMAX2 MB to ML LMAX2
• 06:43, 23 August 2021 Karsai talk contribs moved page ML FF LHEAT MB to ML LHEAT
• 06:43, 23 August 2021 Karsai talk contribs moved page ML FF LEATOM MB to ML LEATOM
• 06:42, 23 August 2021 Karsai talk contribs moved page ML FF LCRITERIA to ML ICRITERIA
• 06:42, 23 August 2021 Karsai talk contribs moved page ML FF LCOUPLE MB to ML LCOUPLE
• 06:41, 23 August 2021 Karsai talk contribs moved page ML FF LAFILT2 MB to ML LAFILT2
• 06:41, 23 August 2021 Karsai talk contribs moved page ML FF IWEIGHT to ML IWEIGHT
• 06:40, 23 August 2021 Karsai talk contribs moved page ML FF ISTART to ML ISTART
• 06:40, 23 August 2021 Karsai talk contribs moved page ML FF ISCALE TOTEN MB to ML ISCALE TOTEN
• 06:39, 23 August 2021 Karsai talk contribs moved page ML FF IREG MB to ML IREG
• 06:38, 23 August 2021 Karsai talk contribs moved page ML FF ICOUPLE MB to ML ICOUPLE
• 06:37, 23 August 2021 Karsai talk contribs moved page ML FF IAFILT2 MB to ML IAFILT2
• 06:37, 23 August 2021 Karsai talk contribs moved page ML FF EPS LOW to ML EPS LOW
• 06:36, 23 August 2021 Karsai talk contribs moved page ML FF EATOM to ML EATOM REF
• 06:35, 23 August 2021 Karsai talk contribs moved page ML FF CTIFOR to ML CTIFOR
• 06:35, 23 August 2021 Karsai talk contribs moved page ML FF CSLOPE to ML CSLOPE
• 06:35, 23 August 2021 Karsai talk contribs moved page ML FF CSIG to ML CSIG
• 06:34, 23 August 2021 Karsai talk contribs moved page ML FF CDOUB to ML CDOUB
• 06:34, 23 August 2021 Karsai talk contribs moved page ML FF AFILT2 MB to ML AFILT2
• 11:24, 21 July 2021 Vaspmaster talk contribs changed group membership for Huebsch from (none) to administrator
• 08:42, 19 July 2021 Karsai talk contribs deleted page File:XANES Diamond.tgz (Deleted old revision 20210719084232!XANES_Diamond.tgz)
• 08:42, 19 July 2021 Karsai talk contribs uploaded a new version of File:XANES Diamond.tgz
• 09:03, 8 July 2021 Miranda.henrique talk contribs created page NRMM (Created page with "{{TAGDEF|NRMM|[integer]|4}} Description: {{TAG|NRMM}} sets the maximum number of iterative steps per bands per RMM-DIIS step ({{TAG|IALGO}}=4X). ---- == Related Tags and Sect...")
• 10:08, 12 June 2021 Karsai talk contribs deleted page ML FF ISAMPLE (content was: "{{TAGDEF|ML_FF_ISAMPLE|[integer]|3}} Description: This tag controls the sampling in the machine learning force field method. ---- The following values can be used for {{TAG|ML_FF_ISAMPLE}}: *{{TAG|ML_FF_ISAMPLE}}=1: If the estimated error is larger than the pre-determined threshold ({{TAG|ML_FF_CTIFOR}} for the Bayesian error, a first principles calculation is performed and the structure is added to the first principles dataset. If the number of structures in the data set reac...")
• 10:03, 12 June 2021 Karsai talk contribs undeleted page ML FF ISAMPLE (23 revisions)
• 10:01, 12 June 2021 Karsai talk contribs deleted page ML FF ISAMPLE (content was: "{{TAGDEF|ML_FF_ISAMPLE|[integer]|3}} Description: This tag controls the sampling in the machine learning force field method. ---- The following values can be used for {{TAG|ML_FF_ISAMPLE}}: *{{TAG|ML_FF_ISAMPLE}}=1: If the estimated error is larger than the pre-determined threshold ({{TAG|ML_FF_CTIFOR}} for the Bayesian error, a first principles calculation is performed and the structure is added to the first principles dataset. If the number of structures in the data set reac...")
• 09:36, 12 June 2021 Karsai talk contribs deleted page ML FF NWRITE (content was: "{{TAGDEF|ML_FF_NWRITE|[integer]|1}} Description: This tag controls part of the output within the machine learning force field method. ---- This tag specifies the contents of the {{TAG|ML_LOGFILE}} file. The following cases are possible: *{{TAG|ML_FF_NWRITE}}=1: Only information about the Bayesian errors, spilling factors and root mean square difference between predicted result...", and the only contributor was "Karsai" (talk))
• 18:32, 8 June 2021 Karsai talk contribs created page ML FF RDES SPARSDES MB (Created page with "{{TAGDEF|ML_FF_RDES_SPARSDES_MB|[integer]|5}} Description: This tag sets ratio of the selected descriptors to the total number of descriptors within the sparsification of the...")
• 18:30, 8 June 2021 Karsai talk contribs created page ML FF NRANK SPARSDES MB (Created page with "{{TAGDEF|ML_FF_NRANK_SPARSDES_MB|[integer]|5}} Description: This tag sets the number of highest eigenvalues to which the correlation is measured within the sparsification of...")
• 18:23, 8 June 2021 Karsai talk contribs created page ML FF LSPARSDES MB (Created page with "{{TAGDEF|ML_FF_LSPARSDES_MB|[logical]|.FALSE.}} Description: This tag specifies whether sparsification of the angular descriptors is done within machine learning force fields...")
• 09:34, 8 June 2021 Karsai talk contribs deleted page ML FF MSPL2 MB (content was: "{{TAGDEF|ML_FF_MSPL2_MB|[integer]|1000}} Description: This tag sets the number of points for the radial grid used in the spline interpolation of the angular descriptor within the machine learning force field method. ---- == Related Tags and Sections == {{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_MSPL1_MB}}, {{TAG|ML_FF_W1_MB}}, {{TAG|ML_FF_W2_MB}} {{sc|ML_FF_MSPL2_MB|Examples|Examples t...", and the only contributor was "Karsai" (talk))
• 09:34, 8 June 2021 Karsai talk contribs deleted page ML FF MSPL1 MB (content was: "{{TAGDEF|ML_FF_MSPL1_MB|[integer]|1000}} Description: This tag sets the number of points for the radial grid used in the spline interpolation for the radial descriptor within the machine learning force field method. ---- == Related Tags and Sections == {{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_MSPL2_MB}}, {{TAG|ML_FF_W1_MB}}, {{TAG|ML_FF_W2_MB}} {{sc|ML_FF_MSPL1_MB|Examples|Examples th...", and the only contributor was "Karsai" (talk))
• 09:33, 8 June 2021 Karsai talk contribs deleted page ML FF NR2 MB (content was: "{{TAGDEF|ML_FF_NR2_MB|[integer]|1000}} Description: This tag determines the number of grid points used to execute radial integrations to compute the angular descriptor within the machine learning force field method. ---- == Related Tags and Sections == {{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_NR1_MB}}, {{TAG|ML_FF_W1_MB}}, {{TAG|ML_FF_W2_MB}}, {{TAG|ML_FF_MSPL1_MB}}, {{TAG|ML_FF_MSPL1_...", and the only contributor was "Karsai" (talk))
• 09:33, 8 June 2021 Karsai talk contribs deleted page ML FF NR1 MB (content was: "{{TAGDEF|ML_FF_NR1_MB|[integer]|1000}} Description: This tag determines the number of grid points used to execute radial integrations to compute the radial descriptor within the machine learning force field method. ---- == Related Tags and Sections == {{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_NR2_MB}}, {{TAG|ML_FF_W1_MB}}, {{TAG|ML_FF_W2_MB}}, {{TAG|ML_FF_MSPL1_MB}}, {{TAG|ML_FF_MSPL1_M...", and the only contributor was "Karsai" (talk))
• 08:16, 8 June 2021 Karsai talk contribs deleted page ML FF LNORM2 MB (content was: "{{TAGDEF|ML_FF_LNORM2_MB|[logical]|.TRUE.}} Description: This tag specifies whether the angular descriptor is normalized (by dividing through it's norm) or not. ---- Angular descriptors are by default always normalized. == Related Tags and Sections == {{TAG|ML_FF_LMLFF}},{{TAG|ML_FF_LNORM1_MB}},{{TAG|ML_FF_W2_MB}} {{sc|ML_FF_LNORM2_MB|Examples|Examples that use this tag}} ---...", and the only contributor was "Karsai" (talk))
• 08:16, 8 June 2021 Karsai talk contribs deleted page ML FF LNORM1 MB (content was: "{{TAGDEF|ML_FF_LNORM1_MB|[logical]|.FALSE.}} Description: This tag specifies whether the radial descriptor is normalized (by dividing through it's norm) or not. ---- The default setting is to avoid radial descriptors (to enable it {{TAG|ML_FF_W1_MB}}=''.TRUE.'' has to be set). If radial descriptors are used the default is to use unnormalized descriptors. == Related Tags and S...", and the only contributor was "Karsai" (talk))
• 12:00, 7 June 2021 Karsai talk contribs deleted page ML FF ICUT2 MB (content was: "{{TAGDEF|ML_FF_ICUT2_MB|[integer]|1}} Description: This tag specifies the type of cutoff function used for the angular descriptor in the machine learning force field method. ---- The following cases are possible for this tag: *{{TAG|ML_FF_ICUT2_MB}}=1: Behler-Parinello type cutoff function{{cite|behler:prl:2007}}. *{{TAG|ML_FF_ICUT2_MB}}=2: Miwa-Ohno type cutoff function{{cite|...", and the only contributor was "Karsai" (talk))
• 12:00, 7 June 2021 Karsai talk contribs deleted page ML FF ICUT1 MB (content was: "{{TAGDEF|ML_FF_ICUT1_MB|[integer]|1}} Description: This tag specifies the type of cutoff function used for the radial descriptor in the machine learning force field method. ---- The following cases are possible for this tag: *{{TAG|ML_FF_ICUT1_MB}}=1: Behler-Parinello type cutoff function{{cite|behler:prl:2007}}. *{{TAG|ML_FF_ICUT1_MB}}=2: Miwa-Ohno type cutoff function{{cite|m...", and the only contributor was "Karsai" (talk))
• 11:57, 7 June 2021 Karsai talk contribs deleted page ML FF NDIM SCALAPACK (content was: "{{TAGDEF|ML_FF_NDIM_SCALAPACK|[integer]|2}} Description: This flag sets the dimension of the ScaLAPACK grids used in the machine learning force field method. ---- As default the arrays are parallelized over rows and columns (hence value 2). In majority of cases the users should not change this tag. == Related Tags and Sections == {{TAG|ML_FF_LMLFF}} {{sc|ML_FF_NDIM_SCALAPACK|E...", and the only contributor was "Karsai" (talk))