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Atomistic simulations of structure and motion of twin interfaces reveal the...

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Atomic resolution coherent x-ray imaging with physics-based phase retrieval

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Machine-learned interatomic potentials for transition metal dichalcogenide...

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Unsupervised learning-aided extrapolation for accelerated design of superalloys

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Magnetic order in the computational 2D materials database (C2DB) from high...

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Investigation on hydrogenation performance of Mg17Al12 by adding Y

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Mechanical performance study of PVA fiber-reinforced seawater and sea sand...

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Numerical approximation for algorithmic tangent moduli for nonlinear...

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Accelerating the calculation of electron–phonon coupling strength with...

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A machine learning tool to efficiently calculate electron–phonon coupling

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Deep learning tight-binding approach for large-scale electronic simulations...

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A comparative study of predicting high entropy alloy phase fractions with...

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Dilatational-plasticity opens a new mechanistic pathway for macromolecular...

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Comprehensive study on structural, electronic, optical, elastic, and...

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Universal-neural-network-potential molecular dynamics for lithium metal and...

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Molecular control via dynamic bonding enables material responsiveness in...

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Machine learning assisted prediction of organic salt structure properties

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Enhancing the thermal conductivity of semiconductor thin films via phonon...

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Electronic structure prediction of multi-million atom systems through...

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Excellent thermoelectric performance of Fe2NbAl alloy induced by strong...

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