Adding QM9 NMC preprocessing instructions and splits

AIforGreatGood / charge3net

Higher-order equivariant neural networks for charge density prediction in materials

https://www.nature.com/articles/s41524-024-01343-1

MIT License

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Adding QM9 NMC preprocessing instructions and splits #4

Closed keeganq closed 3 months ago

keeganq commented 3 months ago

Closes #3 by providing additional preprocessing instructions in the README.

After downloading QM9 and NMC, the data configs require a data_root and split_file to train. Steps to create the data root files referenced in the configs are added in the README, and our split file for QM9 is provided under data/qm9/datasplits.json. The official split file for NMC is downloaded with the dataset.