Original Data:

lw_pimd: liquid water at P = 1 bar and T = 300 K, at the PI-AIMD level;
ice_pimd: ice Ih at P = 1 bar and T = 273 K, at the PI-AIMD level;
ice_triple_I: ice Ih at P = 1 bar and T = 330 K, at the classical AIMD level;
ice_triple_II: ice Ih at P = 2.13 kbar and T = 238 K.

These data were used for the two papers:
1) L. Zhang, J. Han, H. Wang, R. Car, W. E, Physical review letters 120 (14), 143001
2) H.-Y. Ko, L. Zhang, B. Santra, H. Wang, W. E, R. A. DiStasio Jr, R. Car Molecular Physics 117 (22), 3269-3281

Please consider citing them when you use the data for your work.

Downsample Data:
We uniformly sampled <0.1% of the data (133 structures) for training, with 50 frames allocated for validation and all remaining data reserved for testing, see `random_fold/split.py` for details.
