quantum-simulation.org

Water SCAN330 dataset

The SCAN330 paper has appeared in
M. D. LaCount and F. Gygi, J. Chem. Phys. 151, 164101 (2019), DOI: 10.1063/1.5124957 .
It may be accessed at https://doi.org/10.1063/1.5124957

The water SCAN330 dataset contains ab initio MD simulations of 16 independent 64-molecule water samples at T=330K performed with the SCAN density functional. A simulation consists of 90 runs of approximately 0.5 ps each, amounting to a total simulation time of approximately 43.5 ps for each trajectory. Samples are labeled s0000-s0030 with increments of 2. Runs are labeled md001-md090. The cumulative simulation time is 16 * 43.5 ps ~ 696 ps. The equilibration phase is included in the dataset.

Note: Some of the files provided in the subdirectories below are large and should be downloaded rather than viewed in a browser. Use "right-click" on a link to download the file, or use the wget (Unix) or curl (MacOS) command.

mddata
MD simulation output files
atomset
MD trajectories xyz files and restart files XML restart files contain the first <atomset> configuration of each run (files can be loaded remotely using the Qbox load command.
eavg
Kohn-Sham energy averaged over 0.5 ps intervals
gofr
pair correlation functions and full trajectory xyz files
gOOO
Oxygen three-body angular correlation functions
pol
Polarization
raman
Raman spectra
stress
Stress tensor
msd
Mean-square displacement
hbonds
Hydrogen bonds
Pseudopotentials