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divelab/
OrbEvo

Name: OrbEvo
Brand: AlphaNeural AI
Rating: 2.5 (415 reviews)

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OrbEvo

Paper: https://arxiv.org/abs/2603.03511 Currently in this dataset: 5,000 QM9 TDDFT trajectories generated using the ABACUS simulation code (https://arxiv.org/abs/2501.08697). Folders:

QM9_tddft/ <--- the data used for training and evaluation
- processed/
- raw/
MDA_tddft/
- MDA_train <--- the data used for training and validation
  - processed/
  - raw/
- MDA_test <--- the data used for test
  - processed/
  - raw/
before_down_sampling/ <--- the… See the full description on the dataset page: https://huggingface.co/datasets/divelab/OrbEvo.

divelab/OrbEvo