quantum-simulation.org

Water SCAN330 dataset

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.

The SCAN330 simulations are described in the following open-access article:

M. LaCount and F. Gygi, (submitted)
MD simulation data
MD output files
Pseudopotentials