Water SCAN330 datasetThe 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.