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Dataset for Machine Learning Prediction of Accurate Atomization Energies of Organic Molecules from Low-Fidelity Quantum Chemical Calculations
Ward, Logan; Blaiszik, Ben; Foster, Ian; Assary, Rajeev; Narayanan, Badri; Curtiss, Larry
simulation
DFT
high-throughput
database
energy storage
metals
machine learning
Organizations
CHiMaD
Year
2019
Source Name
dataset_for_machine_learning_prediction_accurate_atomization_energies_organic_molecules_from_lowfidelity_quantum_chemical_calculations
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