Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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Scine::Tests::AMolecularMachineLearningTest Class Reference

Tests the molecular machine learning class to predict energies and atomic forces from reference data. More...

#include <MolecularMachineLearningTest.cpp>

Inheritance diagram for Scine::Tests::AMolecularMachineLearningTest:
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Collaboration diagram for Scine::Tests::AMolecularMachineLearningTest:
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Public Member Functions

void SetUp () override
 

Public Attributes

Utils::MolecularTrajectory trajectory
 
Utils::MolecularTrajectory smallTrajectory
 
std::vector< double > energies
 
std::vector
< Swoose::ForcesCollection > 		refForces
 

Detailed Description

Tests the molecular machine learning class to predict energies and atomic forces from reference data.

The documentation for this class was generated from the following file: