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Showing 1 to 1 of 1 for “"Machine Learning Based Interatomic Potential"”.
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Voxelized Atomic Structure Framework for Atomistic Modeling of Multifunctional Materials
… (VASt) framework for formulating physics-based, high-fidelity reduced-order material structure-property relationships using density functional theory (DFT) computations. We first use DFT with the Boltzmann transport equation to compute the thermal conductivity of the novel electride Ca2N …