Featured Datasets
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Toward Recyclable Polymers: Ring-Opening Polymerization Enthalpy from First-Principles, J. Phys. Chem. Lett. 13, 4778-4785 (2022)
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Novel high voltage polymer insulators using computational and data-driven techniques, J. Chem. Phys. 154, 174906 (2021)., J. Chem. Phys. 154, 174906 (2021)
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Polymer Informatics with Multi-Task Learning, Patterns 2, 100238, 2021
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An Efficient Deep Learning Scheme To Predict the Electronic Structure of Materials and Molecules: The Example of Graphene-Derived Allotropes, J. Phys. Chem. A 2020, 124, 45, 9496-9502
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Search for Ferroelectric Binary Oxides: Chemical and Structural Space Exploration Guided by Group Theory and Computations, Chem. Mater. 2020, 32, 9, 3823-3832
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A charge density prediction model for hydrocarbons using neural networks, Mach. Learn.: Sci. Technol. 1, 025003 (2020)
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Iterative-Learning Strategy for the Development of Application-Specific Atomistic Force Fields, J. Phys. Chem. C 123, 20715 (2019)
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General Atomic Neighborhood Fingerprint for Machine Learning-Based Methods, J. Phys. Chem. C (2019)
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