chrinide / tmqm_wB97MV

Code for "Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Dataset"

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Code for "Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Dataset"

Language:Jupyter Notebook 70.3%Language:Python 29.7%