MolecularMachineLearningModel.h File Reference

#include <Utils/Math/MachineLearning/Regression/KernelRidgeRegression.h>
#include <Eigen/Dense>
#include <vector>

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Classes
class	Scine::Swoose::MachineLearning::MolecularMachineLearningModel
	The combination of the machine learning models for molecular energies and atomic forces. More...

Typedefs
using	Scine::Swoose::ForcesCollection = Eigen::Matrix< double, Eigen::Dynamic, 3, Eigen::RowMajor >

Detailed Description

Copyright

This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.
See LICENSE.txt for details.