Search results
- ML LMLFF (category Machine-learned force fields)control tag which enables/disables the use of machine learning force fields. If ML_LMLFF = .FALSE. machine learning force fields are disabled and all related...1 KB (151 words) - 14:46, 19 October 2023
- ML MODE (category Machine-learned force fields)initio calculations are performed and no learning is executed. This setting is typically used when the machine learning force field is considered mature and...9 KB (987 words) - 22:21, 19 October 2023
- Machine learning force field: Theory (category Machine-learned force fields) (section On-the-fly machine-learning algorithm)on that structure. Fig. 1: On-the-fly machine learning force field generation scheme. To obtain the machine-learning force field several structure datasets...35 KB (7,244 words) - 07:13, 27 May 2024
- Machine learning force field calculations: Basics (category Machine-learned force fields)The machine-learned force fields (MLFF) feature of VASP allows you to generate, improve, modify and apply force fields based on machine learning techniques...11 KB (1,403 words) - 13:18, 17 May 2023
- initio log output in the OUTCAR and OSZICAR files for machine learning VASP runs. The machine learning log file is split into multiple sections, visually...21 KB (2,342 words) - 15:01, 19 October 2023
- theory, pseudopotentials, projector-augmented-wave formalism, phonons, machine learning force fields, hybrid functionals, GW approximation, etc. Calculation...9 KB (29 words) - 13:21, 19 March 2024
- ML CTIFOR (category Machine-learned force fields)estimation on the force within the machine learning force field method. The use of this tag in combination with the learning algorithms is described here: here...2 KB (218 words) - 06:46, 13 October 2023
- ML IALGO LINREG (category Machine-learned force fields)equations in the ridge regression method for machine learning. In the ridge regression method for machine learning one needs to solve for the unknown weights...4 KB (480 words) - 15:52, 3 July 2023
- ML LSPARSDES (category Machine-learned force fields)Specifies whether angular-descriptor sparsification is enabled within the machine learning force field method. To use the sparsification of angular descriptors...2 KB (235 words) - 14:00, 20 March 2024
- ML MCONF NEW (category Machine-learned force fields)candidates for the training data in the machine learning force field method. The use of this tag in combination with the learning algorithms is described here: here...1 KB (101 words) - 15:32, 19 October 2023
- ML EPS LOW (category Machine-learned force fields)in the sparsification of local reference configurations within the machine learning force fields. This value sets the threshold for the eigenvalues that...2 KB (181 words) - 11:42, 15 May 2023
- ML MHIS (category Machine-learned force fields)in memory to determine the threshold for the Bayesian error in the machine learning force field method for ML_ICRITERIA=1. For ML_ICRITERIA=2, the history...2 KB (219 words) - 09:49, 8 November 2023
- to the OSZICAR file is also written for force-field only steps when machine learning force fields are used. In that case the E0 entry contains the same...3 KB (545 words) - 06:42, 8 March 2022
- ML CDOUB (category Machine-learned force fields)"enforced" DFT calculations within the machine learning force field method. The usage of this tag in combination with the learning algorithms is described here:...1,007 bytes (100 words) - 14:37, 19 October 2023
- ML NRANK SPARSDES (category Machine-learned force fields)is measured within the angular descriptor sparsification (within the machine learning force field method). This tag usually does not need to be changed by...862 bytes (87 words) - 14:01, 20 March 2024
- ML ISTART (category Machine-learned force fields)start from scratch, prediction-only,...) of the machine learning force fields method. If the machine learning force fields method is enabled via ML_LMLFF =...6 KB (819 words) - 14:40, 19 October 2023
- ML MB (category Machine-learned force fields)reference configurations (i.e. basis functions in the kernel) in the machine learning force field method. The defaults for ML_MB are different for each different...3 KB (479 words) - 17:11, 15 February 2024
- ML AB (category Machine-learned force fields)used as input (with file name ML_AB) and output (ML_ABN) within the machine learning force field method. It contains the collection of ab initio data from...16 KB (1,702 words) - 08:32, 20 October 2023
- charge mixing information from the previous ionic steps. (ii) During machine learning, the first-principles calculations are often bypassed for hundreds...4 KB (512 words) - 09:43, 18 October 2023
- ML MRB1 (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 (...1 KB (283 words) - 08:06, 9 May 2023
- 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
- Best practices for machine-learned force fields (category Machine-learned force fields) (section Monitoring on-the-fly learning)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
- ML DESC TYPE (category Machine-learned force fields)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
- ML ISCALE TOTEN (category Machine-learned force fields)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
- 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
- ML ICRITERIA (category Machine-learned force fields)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 FFN (category Machine-learned force fields)This binary file contains a knewly created force field from machine learning runs with the options ML_MODE=train, refit or select. It's structure is identical...2 KB (247 words) - 13:38, 5 May 2023
- ML LAFILT2 (category Machine-learned force fields)tag specifies whether angular filtering is applied or not within the machine learning force field method. For the desciption of the filters please see: ML_IAFILT2...620 bytes (58 words) - 13:24, 8 April 2022
- ML RCOUPLE (category Machine-learned force fields)parameter for the calculation of the chemical potential within the machine learning force field method. For thermodynamic integration calculations please...563 bytes (59 words) - 13:30, 8 April 2022
- ML ICOUPLE (category Machine-learned force fields)parameter is introduced to calculate the chemical potential within the machine learning force field method. Atom are ordered according to the POSCAR file and...662 bytes (69 words) - 13:23, 8 April 2022
- ML IAFILT2 (category Machine-learned force fields)Description: This tag specifies the type of angular filtering used in the machine learning force field method. Fig. 1: Square of filtering function. This tag...2 KB (303 words) - 08:41, 1 August 2022
- ML NATOM COUPLED (category Machine-learned force fields)parameter is introduced to calculate the chemical potential within the machine learning force field method. For thermodynamic integration calculations please...596 bytes (62 words) - 13:29, 8 April 2022
- ML IWEIGHT (category Machine-learned force fields)normalizing and weighting the energies, forces, and stresses in the machine learning force field method. To achieve optimal training it is important to...4 KB (425 words) - 09:48, 19 April 2023
- ML NMDINT (category Machine-learned force fields)to get training samples in the machine learning force field method. The usage of this tag in combination with the learning algorithms is described here:...1 KB (115 words) - 09:47, 8 November 2023
- the bug report. 6.4.1 6.4.0 2023-03-07 Output of memory estimate in machine learning force fields is wrong for SVD refitting: The SVD algorithm (ML_IALGO_LINREG=3...20 KB (27 words) - 09:33, 31 May 2024
- ML LMAX2 (category Machine-learned force fields)spherical harmonics used to expand atomic distributions within the machine learning force field method. To construct an atomic environment descriptor the...2 KB (332 words) - 08:11, 9 May 2023
- ML LFAST (category Machine-learned force fields)on the descriptors for refitting in the fast execution mode within machine learning force fields. This tag is usually switched on by ML_MODE = refit and...2 KB (217 words) - 15:30, 19 October 2023
- ML LHEAT (category Machine-learned force fields)heat flux is calculated or not in the machine learning force field method. The heat flux within machine learning force fields is decomposed into atomic...2 KB (567 words) - 07:24, 10 May 2022
- Overview >Liquid Si - MLFF > List of tutorials The tutorial is made of the following parts: Liquid Si - MLFF...267 bytes (18 words) - 17:08, 23 July 2019
- for the molecular-dynamics part. The electronic minimization or the machine learning tags have to be added....4 KB (359 words) - 11:39, 24 April 2023
- ML NHYP (category Machine-learned force fields)polynomial power ζ {\displaystyle \zeta } of the kernel within the machine learning force field method (see this section). The value of ML_NHYP must be...582 bytes (56 words) - 13:29, 8 April 2022
- for the molecular-dynamics part. The electronic minimization or the machine learning tags have to be added....4 KB (319 words) - 11:45, 24 April 2023
- ML EATOM REF (category Machine-learned force fields)Description: Reference total energies of isolated atoms used in the machine learning force field method. This tag is only used if ML_ISCALE_TOTEN = 1. If...2 KB (204 words) - 10:23, 19 February 2024
- The main output files for the machine learning are ML_ABN contains the ab initio structure datasets used for the learning. It will be needed for continuation...25 KB (3,603 words) - 15:13, 15 April 2022
- such that the velocities are determined by the Hellmann-Feynman forces or Machine-learned force fields only. See table for the corresponding MDALGO setting...3 KB (355 words) - 10:38, 21 November 2023
- such that the velocities are determined by the Hellmann-Feynman forces or machine-learned force fields only. Setting the tag LANGEVIN_GAMMA_L = 0, removes...3 KB (307 words) - 10:38, 21 November 2023
- traditional way. To learn more about on-the-fly machine learning read about the theory of on-the-fly machine learning force fields or about the setup of a basic...69 members (0 subcategories, 0 files) - 09:31, 4 October 2023
- (stdout, OUTCAR, REPORT for molecular-dynamics runs, ML_LOGFILE for machine-learning force fields, etc.) and any problem-specific files that, e.g., include...2 KB (317 words) - 12:20, 3 January 2024
- Category:Forces (section Machine-learned forces)computed. The machine-learning approach will be an approximation to the underlying method against which it was fitted. The machine learning force field decomposes...7 members (1 subcategory, 0 files) - 18:29, 9 February 2024
- Category:Forces (section Machine-learned forces)computed. The machine-learning approach will be an approximation to the underlying method against which it was fitted. The machine learning force field decomposes...7 members (1 subcategory, 0 files) - 11:49, 23 October 2023
- initial MLFF guesses. Check maximum size of sysv shmem segments used in machine-learning-code paths. BSE algorithm has been optimized and ported to GPU by means...9 KB (1,214 words) - 12:15, 19 March 2024
- traditional way. To learn more about on-the-fly machine learning read about the theory of on-the-fly machine learning force fields or about the setup of a basic...69 members (0 subcategories, 0 files) - 09:31, 4 October 2023
- ML ABN (category Machine-learned force fields)In context of the machine-learned force fields method this file serves as an output for the collected training data set. When running VASP with ML_MODE...736 bytes (100 words) - 14:35, 19 October 2023
- ML IERR (category Machine-learned force fields)written to the corresponding files (OUTCAR, OSZICAR, ML_LOGFILE, etc.). If learning is activated (ML_MODE=TRAIN, SELECT, REFIT or REFITBAYESIAN) the only allowed...2 KB (166 words) - 14:25, 31 March 2023
- ML SCLC CTIFOR (category Machine-learned force fields)improves the initial learning efficiency but might slow the force-field calculations. So ML_SCLC_CTIFOR compromises either learning efficiency or the speed...2 KB (237 words) - 09:30, 13 October 2023
- ML MB MIN (category Machine-learned force fields)local reference configurations required for generation of a machine-learned force field. Machine-learned force fields based on the kernel method require a...4 KB (563 words) - 09:28, 20 March 2024
- Overview >Liquid Si - MLFF > List of tutorials...328 bytes (7 words) - 08:32, 16 August 2019