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 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 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 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
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 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 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
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
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
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
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
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. Setting the tag LANGEVIN_GAMMA_L = 0, removes...
3 KB (307 words) - 10:38, 21 November 2023
