ML SION1 (category Machine-learned force fields) descriptor ρ i ( 2 ) ( r ) {\displaystyle \rho _{i}^{(2)}(r)} within the machine learning force field method. The radial descriptor is constructed from ρ i (...
2 KB (262 words) - 13:31, 8 April 2022
ML CX (category Machine-learned force fields) (ML_CTIFOR) is updated within the machine learning force field methods. The use of this tag in combination with the learning algorithms is described here:...
2 KB (326 words) - 15:24, 17 September 2022
ML CSLOPE (category Machine-learned force fields) Bayesian error estimation in the machine learning force field method. The usage of this tag in combination with the learning algorithms is described here:...
915 bytes (106 words) - 13:21, 8 April 2022
ML CSIG (category Machine-learned force fields) Bayesian error estimation in the machine learning force field method. The usage of this tag in combination with the learning algorithms is described here:...
948 bytes (110 words) - 13:21, 8 April 2022
ML MCONF (category Machine-learned force fields) number of structures stored in memory that are used for training in the machine learning force field method. The defaults for ML_MCONF are different for each...
2 KB (291 words) - 09:22, 28 April 2023
ML MRB2 (category Machine-learned force fields) radial basis functions used to expand the angular descriptor within the machine learning force field method. The angular descriptor is constructed from ρ i...
2 KB (424 words) - 11:56, 31 March 2023
ML RCUT2 (category Machine-learned force fields) descriptor ρ i ( 3 ) ( r ) {\displaystyle \rho _{i}^{(3)}(r)} in the machine learning force field method. The unit of the cut-off radius is Å {\displaystyle...
2 KB (378 words) - 13:35, 9 May 2023
ML SION2 (category Machine-learned force fields) descriptor ρ i ( 3 ) ( r ) {\displaystyle \rho _{i}^{(3)}(r)} within the machine learning force field method. The angular descriptor is constructed from ρ i...
2 KB (310 words) - 13:31, 8 April 2022
ML W1 (category Machine-learned force fields) {\displaystyle \beta } for the radial (and angular) descriptor within the machine learning force field method (see this section). The weight for the angular descriptor...
1 KB (155 words) - 13:31, 8 April 2022
ML IREG (category Machine-learned force fields) whether the regularization parameters are kept constant or not in the machine learning force field method. The following cases are possible for this tag:...
805 bytes (88 words) - 13:24, 8 April 2022
computation during on-the-fly learning: Do not set MAXMIX>0 when using force fields for machine learning. During machine learning, first-principles calculations...
59 KB (7,278 words) - 07:15, 11 April 2024
ML WTIFOR (category Machine-learned force fields) weight for the scaling of the forces in the training data within the machine learning force field method. ML_IWEIGHT, ML_WTOTEN, ML_WTIFOR, ML_WTSIF form...
1,016 bytes (123 words) - 13:31, 8 April 2022
ML WTSIF (category Machine-learned force fields) weight for the scaling of the stress in the training data within the machine learning force field method. ML_IWEIGHT, ML_WTOTEN, ML_WTIFOR, ML_WTSIF form...
1,006 bytes (122 words) - 13:32, 8 April 2022
ML SIGW0 (category Machine-learned force fields) s_{\mathrm {w} }} (see here for definition) for the fitting in the machine learning force field method. The default value for ML_MODE=REFIT works reliable...
1 KB (124 words) - 16:05, 3 July 2023
ML AFILT2 (category Machine-learned force fields) filtering parameter for the angular filtering for ML_IAFILT2 in the machine learning force field method. This tag is only used if ML_LAFILT2=.TRUE. and...
817 bytes (129 words) - 13:19, 8 April 2022
tag selects the descriptor type of the three-body descriptor used in machine learning force fields. This tag selects how the three-body descriptor is calculated...
4 KB (636 words) - 09:16, 26 April 2024
Description: This tag specifies how to scale the energy data in the machine learning force field method. The following cases are possible: ML_ISCALE_TOTEN...
669 bytes (84 words) - 10:02, 19 February 2024
how the Bayesian error threshold (ML_CTIFOR) is updated within the machine learning force field method. ML_CTIFOR determines whether a first-principles...
5 KB (696 words) - 09:09, 14 April 2023
ML SIGV0 (category Machine-learned force fields) s_{\mathrm {v} }} (see here for definition) for the fitting in the machine learning force field method. If the regularization needs to be controlled manually...
975 bytes (112 words) - 16:05, 3 July 2023
ML LCOUPLE (category Machine-learned force fields) activated in order to calculate the chemical potentials within the machine learning force field method. In thermodynamic integration a coupling parameter...
4 KB (619 words) - 11:07, 11 November 2023
