GitHub - ulissigroup/tmQM_wB97MV: Code for "Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM

ulissigroup / tmQM_wB97MV Public

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

Notifications

Name		Name	Last commit message	Last commit date
Latest commit History 17 Commits
all_data		all_data
chemiscope_files		chemiscope_files
configs		configs
guides		guides
oc20-pretrained		oc20-pretrained
predictions		predictions
reference_correction		reference_correction
scripts		scripts
trained_checkpoints		trained_checkpoints
training_data		training_data
.gitattributes		.gitattributes
Contents.ipynb		Contents.ipynb