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Found 3 papers, 3 papers with code
Stress and heat flux via automatic differentiation
Machine-learning potentials provide computationally efficient and accurate approximations of the Born-Oppenheimer potential energy surface.
Heat flux for semi-local machine-learning potentials
The Green-Kubo (GK) method is a rigorous framework for heat transport simulations in materials.
Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning
Computational study of molecules and materials from first principles is a cornerstone of physics, chemistry, and materials science, but limited by the cost of accurate and precise simulations.
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