divelab/OrbFlow-data

OrbFlow data Preprocessed training and evaluation data for OrbFlow (equivariant flow matching for atomic-orbital coefficients and electron density). Code: https://github.com/divelab/AIRS/tree/main/OpenDFT/OrbFlow Checkpoints: divelab/OrbFlow Contents The layout matches the DATAPATH folder expected by the OrbFlow scripts. Path Size Description datasplits.json 1 MB QM9 train / validation / test split lmdb/ 1.4 TB QM9 LMDB: geometries and density… See the full description on the dataset page: https://huggingface.co/datasets/divelab/OrbFlow-data.

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