Datasetpublic

divelab/OrbEvo

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.

sourceHugging Faceupdated 3mo agoView on Hugging Face

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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 same data but before downsampling 10x in time (larger in size)
  - QM9_processed (containing all steps)
  - MDA_processed (containing all steps)
    - MDA_train
    - MDA_test