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.

MD simulation output files
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.
Kohn-Sham energy averaged over 0.5 ps intervals
pair correlation functions and full trajectory xyz files
Oxygen three-body angular correlation functions
Raman spectra
Stress tensor
Mean-square displacement
Hydrogen bonds

SCAN330 subsets

Subsets of various sizes are provided for further analysis in both XML and xyz formats. Each configuration is taken form the first step of an mdNNN run. The following table lists the runs and samples used to build the subset. The time lag between configurations is also provided. Subsets SCAN330_4, SCAN330_8 and SCAN330_16 consist of configurations taken from independent samples (time lag value N/A). Analysis of the autocorrelation function of the energy indicates that configurations separated by less than ~1.5 ps are likely correlated (subsets SCAN330_640, SCAN330_1280).

Name File #config Runs Samples Lag (ps)
SCAN330_4 scan330_4.tgz 4 md090 s00{00,08,16,24} N/A
SCAN330_8 scan330_8.tgz 8 md090 s00{00,04,...,24,28} N/A
SCAN330_16 scan330_16.tgz 16 md090 s00{00,02,...,28,30} N/A
SCAN330_32 scan330_32.tgz 32 md{045,090} s00{00,02,...,28,30} 22.5
SCAN330_48 scan330_64.tgz 48 md{030,060,090} s00{00,02,...,28,30} 15
SCAN330_64 scan330_64.tgz 64 md{012,038,064,090} s00{00,02,...,28,30} 13
SCAN330_96 scan330_96.tgz 96 md{015,030,...,075,090} s00{00,02,...,28,30} 7.5
SCAN330_112 scan330_112.tgz 112 md{018,030,...,078,090} s00{00,02,...,28,30} 6
SCAN330_128 scan330_128.tgz 128 md{020,030,...,080,090} s00{00,02,...,28,30} 5
SCAN330_160 scan330_160.tgz 160 md{018,026,...,082,090} s00{00,02,...,28,30} 4
SCAN330_224 scan330_224.tgz 224 md{012,018,...,084,090} s00{00,02,...,28,30} 3
SCAN330_256 scan330_256.tgz 256 md{015,020,...,085,090} s00{00,02,...,28,30} 2.5
SCAN330_320 scan330_320.tgz 320 md{014,018,...,086,090} s00{00,02,...,28,30} 2.0
SCAN330_432 scan330_432.tgz 432 md{012,015,...,087,090} s00{00,02,...,28,30} 1.5
SCAN330_640 scan330_640.tgz 640 md{012,014,...,088,090} s00{00,02,...,28,30} 1.0
SCAN330_1280 scan330_1280.tgz 1280 md{011,012,...,089,090} s00{00,02,...,28,30} 0.5