Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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Scine::Swoose::MachineLearning::MolecularMachineLearningModel Member List

This is the complete list of members for Scine::Swoose::MachineLearning::MolecularMachineLearningModel, including all inherited members.

energyPredictor()Scine::Swoose::MachineLearning::MolecularMachineLearningModel
evaluateEnergyModel(int k)Scine::Swoose::MachineLearning::MolecularMachineLearningModel
evaluateForcesModel(int k, bool pooledVariance=true)Scine::Swoose::MachineLearning::MolecularMachineLearningModel
forcePredictor(int atomIndex)Scine::Swoose::MachineLearning::MolecularMachineLearningModel
MolecularMachineLearningModel()=defaultScine::Swoose::MachineLearning::MolecularMachineLearningModel
predictEnergy(const Utils::AtomCollection &structure)Scine::Swoose::MachineLearning::MolecularMachineLearningModel
predictForces(const Utils::AtomCollection &structure)Scine::Swoose::MachineLearning::MolecularMachineLearningModel
setReferenceData(const Utils::MolecularTrajectory &structures, const std::vector< ForcesCollection > &refForces)Scine::Swoose::MachineLearning::MolecularMachineLearningModel
trainEnergyModel()Scine::Swoose::MachineLearning::MolecularMachineLearningModel
trainForcesModel()Scine::Swoose::MachineLearning::MolecularMachineLearningModel