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.