ML_IALGO_LINREG, ML_IWEIGHT, ML_ICRITERIA, ML_IREG, ML_LSPARSDES, ML_ISCALE_TOTEN, ML_LCOUPLE, ML_LHEAT, ML_LEATOM, ML_MB, ML_MCONF Examples that use this tag...
1 KB (151 words) - 14:46, 19 October 2023
principles calculations. ML_LMLFF, ML_ICRITERIA, ML_SCLC_CTIFOR , ML_MHIS, ML_CSIG, ML_CSLOPE, ML_CDOUB, ML_CX, ML_NMDINT, ML_MCONF_NEW Examples that use...
2 KB (218 words) - 06:46, 13 October 2023
with run time on the x-axis and accuracy on the y-axis. ML_LMLFF, ML_LSPARSDES, ML_NRANK_SPARSDES, ML_DESC_TYPE Examples that use this tag...
1 KB (144 words) - 14:01, 20 March 2024
ML_DESC_TYPE=1 results in noticeable accuracy loss. ML_LMLFF, ML_RDES_SPARSDES, ML_NRANK_SPARSDES, ML_DESC_TYPE Examples that use this tag...
2 KB (235 words) - 14:00, 20 March 2024
This is particularly relevant if the ML_AB file is large. Examples that use this tag ML_LMLFF, ML_MCONF, ML_CTIFOR, ML_CDOUB...
1 KB (101 words) - 15:32, 19 October 2023
inversely proportional to the number of used cores. ML_LMLFF, ML_MODE, ML_MCONF_NEW, ML_MCONF, ML_LBASIS_DISCARD Examples that use this tag...
3 KB (479 words) - 17:11, 15 February 2024
influence the memory demand, e.g. ML_MB or ML_MRB2. A continuation or prediction run, i.e., ML_MODE = train with ML_AB present or ML_MODE = run, may also take...
21 KB (2,342 words) - 15:01, 19 October 2023
choose ML_EPS_LOW for accurate force fields is given here. On the theory of the sparsification of local reference configurations see here. ML_LMLFF, ML_MB...
2 KB (181 words) - 11:42, 15 May 2023
only structures after re-training are considered). ML_LMLFF, ML_ICRITERIA, ML_CTIFOR, ML_CX, ML_CSLOPE, ML_CSIG Examples that use this tag...
2 KB (219 words) - 09:49, 8 November 2023
ML_ISTART, ML_LFAST, ML_IERR, ML_OUTBLOCK, ML_OUTPUT_MODE, ML_IALGO_LINREG, ML_MCONF_NEW, ML_CDOUB, ML_CTIFOR, ML_IERR...
9 KB (987 words) - 22:21, 19 October 2023
The same number is used for all l {\displaystyle l} . ML_LMLFF, ML_LMAX2, ML_MRB1, ML_W1, ML_RCUT2, ML_SION2 Examples that use this tag...
2 KB (424 words) - 11:56, 31 March 2023
more details). The unit of ML_SION1 is Å {\displaystyle \mathrm {\AA} } . ML_LMLFF, ML_SION2, ML_RCUT1, ML_RCUT2, ML_MRB1, ML_MRB2 Examples that use this...
2 KB (262 words) - 13:31, 8 April 2022
is below the minimum amount of sampled structures ML_NMDINT). ML_LMLFF, ML_MCONF_NEW, ML_CTIFOR, ML_NMDINT Examples that use this tag...
1,007 bytes (100 words) - 14:37, 19 October 2023
details on how to use the sparsification see the tag ML_LSPARSDES. ML_LMLFF, ML_LSPARSDES, ML_RDES_SPARSDES, ML_DESC_TYPE Examples that use this tag...
862 bytes (87 words) - 14:01, 20 March 2024
cut-off radius is Å {\displaystyle \mathrm {\AA} } . ML_LMLFF, ML_RCUT2, ML_W1, ML_SION1, ML_SION2, ML_MRB1, ML_MRB2 Examples that use this tag...
2 KB (268 words) - 06:34, 11 May 2023
tag ML_MRB1 sets the number N R 0 {\displaystyle N_{\text{R}}^{0}} of radial basis functions to use in this expansion. ML_LMLFF, ML_MRB2, ML_W1, ML_RCUT1...
1 KB (283 words) - 08:06, 9 May 2023
{\displaystyle \mathrm {\AA} } can improve the accuracy, ML_LMLFF, ML_RCUT1, ML_W1, ML_SION1, ML_SION2, ML_MRB1, ML_MRB2 Examples that use this tag...
2 KB (378 words) - 13:35, 9 May 2023
The defaults for ML_MCONF are different for each different ML_MODE setting. Here are the defaults for each mode: ML_MODE='TRAIN': No ML_AB present (learning...
2 KB (291 words) - 09:22, 28 April 2023
means that the tags ML_CTIFOR, ML_CX, ML_CSLOPE, ML_CSIG and ML_MHIS set in INCAR are ignored. This mode is only available when ML_MODE=SELECT is activated...
5 KB (696 words) - 09:09, 14 April 2023
ML_CTIFOR can take place. ML_LMLFF, ML_ICRITERIA, ML_CSIG, ML_MHIS, ML_CX Examples that use this tag...
915 bytes (106 words) - 13:21, 8 April 2022
ML_CTIFOR can take place. ML_LMLFF, ML_ICRITERIA, ML_CSLOPE, ML_MHIS, ML_CTIFOR, ML_CX Examples that use this tag...
948 bytes (110 words) - 13:21, 8 April 2022
For ML_IWEIGHT=1, ML_WTOTEN has the unit of eV/atom, and the potential energy in the training data set is divided by it. ML_IWEIGHT, ML_WTIFOR, ML_WTSIF...
989 bytes (120 words) - 08:17, 3 October 2023
both descriptors to achieve satisfying training results. ML_LMLFF, ML_RCUT1, ML_RCUT2, ML_SION1, ML_SION2 Examples that use this tag...
1 KB (155 words) - 13:31, 8 April 2022
more details). The unit of ML_SION2 is Å {\displaystyle \mathrm {\AA} } . ML_LMLFF, ML_SION1, ML_RCUT1, ML_RCUT2, ML_MRB1, ML_MRB2 Examples that use this...
2 KB (310 words) - 13:31, 8 April 2022
are possible for this tag: ML_IREG=1: The (initial) precision (ML_SIGV0) and noise (ML_SIGW0) parameters are kept constant. ML_IREG=2: The parameters are...
805 bytes (88 words) - 13:24, 8 April 2022
the data by it. For ML_IWEIGHT=2 and 3 the weights are unitless and multiplicative. ML_LMLFF, ML_IWEIGHT, ML_WTOTEN, ML_WTSIF, ML_IALGO_LINREG Examples...
1,016 bytes (123 words) - 13:31, 8 April 2022
the data by it. For ML_IWEIGHT=2 and 3 the weights are unitless and multiplicative. ML_LMLFF, ML_IWEIGHT, ML_WTIFOR, ML_WTOTEN, ML_IALGO_LINREG Examples...
1,006 bytes (122 words) - 13:32, 8 April 2022
Fourier Spectral Methods (Dover Publications, New York, 2000). ML_LMLFF, ML_LAFILT2, ML_IAFILT2 Examples that use this tag...
817 bytes (129 words) - 13:19, 8 April 2022
{v} }} (see ML_SIGV0) constant at 1. For the theory of this regularization parameter see this section. ML_LMLFF, ML_MODE, ML_IREG, ML_SIGV0, ML_IALGO_LINREG...
1 KB (124 words) - 16:05, 3 July 2023
carried out. ML_LMLFF, ML_IALGO_LINREG, ML_IWEIGHT, ML_ICRITERIA, ML_IREG, ML_LSPARSDES, ML_ISCALE_TOTEN, ML_LCOUPLE, ML_LHEAT, ML_LEATOM, ML_MB, ML_MCONF Examples...
6 KB (819 words) - 14:40, 19 October 2023
written out to the ML_EATOM file. It also writes the atomic positions and lattice parameters at every MD step to this file. ML_LMLFF, ML_WTOTEN Examples that...
597 bytes (71 words) - 13:25, 8 April 2022
cases are possible: ML_ISCALE_TOTEN = 1: The total energy is scaled to the total energy of the isolated atoms given by ML_EATOM_REF. ML_ISCALE_TOTEN = 2:...
669 bytes (84 words) - 10:02, 19 February 2024
s_{\mathrm {w} }} (see ML_SIGW0). For the theory of this regularization parameter see this section. ML_LMLFF, ML_IREG, ML_SIGW0, ML_IALGO_LINREG Examples...
975 bytes (112 words) - 16:05, 3 July 2023
force field, it might be useful to increase ML_WTOTEN to around 10-100. ML_LMLFF, ML_WTOTEN, ML_WTIFOR, ML_WTSIF Examples that use this tag...
4 KB (425 words) - 09:48, 19 April 2023
reduced to ML_LMAX2=4. ↑ J. P. Boyd, Chebyshev and Fourier Spectral Methods (Dover Publications, New York, 2000). ML_LMLFF, ML_LAFILT2, ML_AFILT2 Examples...
2 KB (303 words) - 08:41, 1 August 2022
filters please see: ML_IAFILT2 and ML_AFILT2. The applied angular filter is also briefly described here. ML_LMLFF, ML_IAFILT2, ML_AFILT2 Examples that...
620 bytes (58 words) - 13:24, 8 April 2022
integration calculations please have a look at the tag ML_LCOUPLE. ML_LMLFF, ML_LCOUPLE, ML_NATOM_COUPLED, ML_ICOUPLE Examples that use this tag...
563 bytes (59 words) - 13:30, 8 April 2022
integration calculations please have a look at the tag ML_LCOUPLE. ML_LMLFF, ML_LCOUPLE, ML_NATOM_COUPLED, ML_RCOUPLE Examples that use this tag...
662 bytes (69 words) - 13:23, 8 April 2022
integration calculations please have a look at the tag ML_LCOUPLE. ML_LMLFF, ML_LCOUPLE, ML_ICOUPLE, ML_RCOUPLE Examples that use this tag...
596 bytes (62 words) - 13:29, 8 April 2022
again the final data set to ML_AB: cp ML_ABN ML_AB Also, set in the INCAR file: ML_MODE = refit Running VASP will create a new ML_FFN which finally can be...
11 KB (1,403 words) - 13:18, 17 May 2023
since for ML_MODE=RUN the Bayesian error estimation takes up a significant amount of the total calculation time. ML_LMLFF, ML_MODE, ML_LFAST, ML_OUTBLOCK...
2 KB (166 words) - 14:25, 31 March 2023
avoids that many nearly identical structures are added. ML_LMLFF, ML_MCONF_NEW, ML_CDOUB, ML_CTIFOR, ML_MHIS Examples that use this tag...
1 KB (115 words) - 09:47, 8 November 2023
Karsai, and G. Kresse, Phys. Rev. B 101, 060201 (2020). ML_LMLFF, ML_NATOM_COUPLED, ML_ICOUPLE, ML_RCOUPLE Examples that use this tag...
4 KB (619 words) - 11:07, 11 November 2023
it to ML_LMAX2=4. If the angular filter is switched off, we recommend to use a value of ML_LMAX2=6 (this is then the default value). ML_LMLFF, ML_MRB1,...
2 KB (332 words) - 08:11, 9 May 2023
(additionally to the 5 to 20 percent by the descriptor itself). ML_LMLFF, ML_MODE, ML_LSPARSDES, ML_RDES_SPARSDES Examples that use this tag ↑ J. P. Darby, J...
4 KB (636 words) - 09:16, 26 April 2024
is done by setting ML_MODE = refit, which will automatically set ML_LFAST. As usual, the resulting ML_FFN has to be copied to ML_FF and the fast code will...
2 KB (217 words) - 15:30, 19 October 2023
really needed when # the calculation is done at the MLFF level) ML_LMLFF = .TRUE. # invoke MLFF ML_ISTART = 2 # sets the mode of MLFF to production The INCAR...
7 KB (975 words) - 16:13, 30 November 2023
Boltzmann constant, respectively. The heat flux is written to the file ML_HEAT. ML_LMLFF, ML_LEATOM Examples that use this tag...
2 KB (567 words) - 07:24, 10 May 2022
occur in the POTCAR file). The unit of the energies is eV/atom. ML_LMLFF, ML_MODE, ML_ISCALE_TOTEN Examples that use this tag...
2 KB (204 words) - 10:23, 19 February 2024
T2000_relaxed POSCAR cp ML_FFN ML_FF To run a shorter simulation using only the force field, we change the following INCAR tags to ML_ISTART = 2 NSW = 1000...
25 KB (3,603 words) - 15:13, 15 April 2022
