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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...

initio calculations are performed and no learning is executed. This setting is typically used when the machine learning force field is considered mature and...

on that structure. Fig. 1: On-the-fly machine learning force field generation scheme. To obtain the machine-learning force field several structure datasets...

The machine-learned force fields (MLFF) feature of VASP allows you to generate, improve, modify and apply force fields based on machine learning techniques...

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...

theory, pseudopotentials, projector-augmented-wave formalism, phonons, machine learning force fields, hybrid functionals, GW approximation, etc. Calculation...

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...

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...

Specifies whether angular-descriptor sparsification is enabled within the machine learning force field method. To use the sparsification of angular descriptors...

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...

in the sparsification of local reference configurations within the machine learning force fields. This value sets the threshold for the eigenvalues that...

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...

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...

"enforced" DFT calculations within the machine learning force field method. The usage of this tag in combination with the learning algorithms is described here:...

is measured within the angular descriptor sparsification (within the machine learning force field method). This tag usually does not need to be changed by...

start from scratch, prediction-only,...) of the machine learning force fields method. If the machine learning force fields method is enabled via ML_LMLFF =...

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...

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...

charge mixing information from the previous ionic steps. (ii) During machine learning, the first-principles calculations are often bypassed for hundreds...

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 (...