Create README.md

README.md

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+# OrbEvo
+
+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
+```