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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
energy materials
simulation
machine learning
DFT
Organizations
CHiMaD
Year
2019
Source Name
wardlogan_machine_learning_calculations
DOI
10.18126/M2V65Z
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