# 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
```