PBE0-TS-H2O

2.5.2020

Download all here.

Please see the README.txt files in the compressed file

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.

 

Al2O3, Cu, Ge, HEA, MoS2_Pt, pyridine, Si, TiO2

10.24.2018

Download all here.

Please see the README.txt files contained in each data folder for descriptions of each system.

Data download here:

Water

The raw data files contain box.npy, coord.npy, energy.npy, force.npy. Download here.

 

Cu-DPGEN

All data described in https://arxiv.org/abs/1910.12690 can be downloaded  here.