Water SCAN330 dataset
The SCAN330 paper has appeared inM. 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.
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 |