New active learning with AiiDA and FLARE#414
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I implement in the `AiiDAEnsemble` a first version of on-the-fly training using the FLARE code, which exploits (sparse) Gaussian processes and the ACE/MB descriptors to train and make estimations of the errors.
…sscha into new/flare-interface
Examples for running SSCHA using AiiDA+FLARE to perform the SSCHA minimization are added. These examples serve as well as for testing some hard-to-test logic within the OTF workflow.
The mir-flare python package must be installed to perform the tests during the continous integration workflow.
…to new/flare-interface
…to new/flare-interface
In AiiDAEnsemble it is added the possibility of splitting the submission of all the calculations in a certain number of batches. This is convenient especially when performing the calculations using active-learning/on-the-fly simulations.
The `self.init()` wasn't called, and it was messing up the minimization.
A variable controlling when the training is performed is added. This can give improvements if the hyperparameter training gets stucked into local minima due to few environments in the dataset.
…to new/flare-interface
…to new/flare-interface
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We here implement a new active learning protocol using the FLARE machine-learning interatomic potential. FLARE provides prediction uncertainties that can be used to actively learn the potential energy surface of the material.
The description of this new scheme will be made available soon through an arXiv publication. "Lorenzo Bastonero, Gabriel Joalland, Chiara Cignarella, Lorenzo Monacelli, and Nicola Marzari, Predicting challenging phase transitions in energy materials with Bayesian active learning".
Examples are provided within the dedicated folder.