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/
- before_down_sampling/ <--- the same data but before downsampling 10x in time (larger in size)
- QM9_all_steps