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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))
11:52, 7 June 2021 Karsai talk contribs deleted page ML FF LBASIS DISCARD (content was: "{{TAGDEF|ML_FF_LBASIS_DISCARD|[logical]|.FALSE.}} Description: This variable specifies whether the basis sets are thrown away when its number exceeds {{TAG|ML_FF_MB_MB}} in the machine learning force field method. ---- In the default case when {{TAG|ML_FF_LBASIS_DISCARD}}=.FALSE., if the basis set size is exceeding {{TAG|ML_FF_MB_MB}} the learning is stopped. == Related Tags an...", and the only contributor was "Karsai" (talk))
11:48, 7 June 2021 Karsai talk contribs deleted page ML FF ISOAP2 MB (content was: "{{TAGDEF|ML_FF_ISOAP2_MB|[integer]|1}} Description: This tag defines the type of the SOAP kernel for the angular descriptor in the machine learning force field method. ---- The following cases are possible: *{{TAG|ML_FF_ISOAP2_MB}}=1: The Full definition of the angular descriptor is used. *{{TAG|ML_FF_ISOAP2_MB}}=2: Diagonal approximation of the angular descriptor is used. *{{T...", and the only contributor was "Karsai" (talk))
11:48, 7 June 2021 Karsai talk contribs deleted page ML FF ISOAP1 MB (content was: "{{TAGDEF|ML_FF_ISOAP1_MB|[integer]|1}} Description: This tag defines the type of the SOAP kernel for the radial descriptor in the machine learning force field method. ---- The following cases are possible: *{{TAG|ML_FF_ISOAP1_MB}}=1: The Full definition of the radial descriptor is used. *{{TAG|ML_FF_ISOAP1_MB}}=2: Diagonal approximation of the radial descriptor is used. *{{TAG...", and the only contributor was "Karsai" (talk))
11:45, 7 June 2021 Karsai talk contribs deleted page ML FF IERR (content was: "{{TAGDEF|ML_FF_IERR|[integer]|3}} Description: This tag selects the error estimation method used in the machine learning force field method. ---- The error estimation in the machine learning force field method is used when on-the-fly learning is applied to decide whether the next structure needs to be calculated from first principles (and potentially adding it to the reference s...", and the only contributor was "Karsai" (talk))
11:38, 7 June 2021 Karsai talk contribs deleted page ML FF IBROAD2 MB (content was: "{{TAGDEF|ML_FF_IBROAD2_MB|[integer]|2}} Description: This tag determines how the atomic distribution is broadened for the angular descriptor within the machine learning force field method. ---- The following cases are possible: *{{TAG|ML_FF_IBROAD2_MB}}=1: No broadening. *{{TAG|ML_FF_IBROAD2_MB}}=2: Element-independent user specified broadening (by using the tag {{TAG|ML_FF_SIO...", and the only contributor was "Karsai" (talk))
11:37, 7 June 2021 Karsai talk contribs deleted page ML FF IBROAD1 MB (content was: "{{TAGDEF|ML_FF_IBROAD1_MB|[integer]|2}} Description: This tag determines how the atomic distribution is broadened for the radial descriptor within the machine learning force field method. ---- The following cases are possible: *{{TAG|ML_FF_IBROAD1_MB}}=1: No broadening. *{{TAG|ML_FF_IBROAD1_MB}}=2: Element-independent user specified broadening (by using the tag {{TAG|ML_FF_SION...", and the only contributor was "Karsai" (talk))
11:10, 7 June 2021 Huebsch talk contribs moved page Machine learning force field calculations: Intermediate to Construction:Machine learning force field calculations: Intermediate
07:52, 7 June 2021 Karsai talk contribs deleted page ML FF CSF (content was: " {{TAGDEF|ML_FF_CSF|[real]|<math>0.02</math>}} Description: This flag sets the threshold for the spilling factor in the machine learning force field method. ---- During learning, if a newly considered structure yields a spilling factor larger than {{TAG|ML_FF_CSF}}, a first principles calculation is performed, and the corresponding structure is added to the date set of structures that are used when the force field is updated. This flag is only used if {{TAG|ML_FF_IERR}}=1 o...")
07:28, 7 June 2021 Karsai talk contribs deleted page ML FF NHYP2 MB (content was: "{{TAGDEF|ML_FF_NHYP2_MB|[inter]|4}} Description: Polynomial parameter (power) of the SOAP kernel. ---- == Related Tags and Sections == {{TAG|ML_FF_RCUT2_MB}}, {{TAG|ML_FF_SION2_MB}}, {{TAG|ML_FF_NHYP1_MB}} {{sc|ML_FF_NHYP2_MB|Examples|Examples that use this tag}} ---- Category:INCAR Category:Machine Learning Category:Machine Learned Force Fields Category: Alpha", and the only contributor was "Karsai" (talk))
06:40, 27 April 2021 Kresse talk contribs created page HFALPHA (Created page with "{{TAGDEF|HFALPHA|[real]|-1}} Description: {{TAG|HFALPHA}} specifies how the Coulomb kernel is approximated at G=0 when the Fock energy and the exchange potential are evaluate...")
08:34, 16 April 2021 Kresse talk contribs created page ML FF XMIX (Created page with "{{TAGDEF|ML_FF_XMIX|[integer]|0.5}} Description: The parameter determines how the threshold ({{TAG|ML_FF_CTIFOR}}) is updated in the machine learning force field methods. -...")
06:49, 29 March 2021 Huebsch talk contribs created page Construction:My theory review (Created page with "Give a short introduction stating the motivation and general concepts inherent to the presented theory. Then, summarize the content of the article briefly. ==First section==...")
03:54, 29 March 2021 Huebsch talk contribs uploaded a new version of File:Color palette.png
13:04, 26 March 2021 Miranda.henrique talk contribs created page Construction:Diffcult to converge systems (Created page with "There can be many reasons why the SCF convergence is not reached. Naturally, there are also many different possible solutions. Try to create a minimal INCAR file with as...")
11:41, 26 March 2021 Schlipf talk contribs created page Construction talk:Wiki style guide (Created page with "== Spelling == * I would prefer PAWs over PAW's. * I'm not so sure about {{VASP}} in small caps. Using a template is a good idea, though. == Footnotes, links and references...")