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  1. Minikappa Minikappa Public

    Data and code for journal publication on "A unified understanding of minimum lattice thermal conductivity"

    Python 11 4

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    Scripts and modified phonopy to compute diagonal and off-diagonal lattice thermal conductivity using ShengBTE outputs

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  3. MLUHIP MLUHIP Public

    Data and script for journal publication on "Machine Learning a Universal Harmonic Interatomic Potential for Predicting Phonons in Crystalline Solids"

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  5. dmol-book dmol-book Public

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    Deep learning for molecules and materials book

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    A primer on software development best practices for computational chemistry