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ulissigroup / finetuna

Active Learning for Machine Learning Potentials
MIT License
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Replay methods #26

Closed jmusiel closed 3 years ago

jmusiel commented 3 years ago

Added replay methods to attach to atomistic methods relaxation. Reset (totally reset the hessian after each parent call) ml_only (reinitialize hessian with all the points using current ml on each one after parent call) parent_only (reinitialize hessian with only the parent calls) mixed (default, reinitialize hessian with parent calls and current ml everywhere else, previously the only implementation)

Also fixed a bug associated with using the ml reinitialization and delta learner