High Throughput DFT Calculation Resources

Python functions / libraries / other resources useful for running High Throughput (query-based) DFT calculations on nanoHUB

Launch Tool

You must login before you can run this tool.

Version 1.0 - published on 20 Oct 2017

doi:10.4231/D3599Z40K cite this

This tool is closed source.

View All Supporting Documents

Usage

World usage

Location of all "High Throughput DFT Calculation Resources" Users Since Its Posting

Cumulative Simulation Users

163

9 19 21 29 34 46 54 57 63 66 71 72 76 81 84 90 92 95 103 114 118 124 127 130 133 139 144 146 151 152 156 159 163 163

Users By Organization Type
Type Users
Unidentified 134 (82.21%)
Educational - University 27 (16.56%)
Government Agency 1 (0.61%)
Educational - Pre-College 1 (0.61%)
Users by Country of Residence
Country Users
us UNITED STATES 19 (67.86%)
in INDIA 3 (10.71%)
br BRAZIL 1 (3.57%)
eg EGYPT 1 (3.57%)
th THAILAND 1 (3.57%)
tw TAIWAN 1 (3.57%)
cn CHINA 1 (3.57%)
tr TURKEY 1 (3.57%)

Simulation Runs

705

29 71 86 110 127 187 215 237 272 280 304 314 321 341 369 386 392 404 429 502 522 538 544 552 572 588 606 616 628 630 657 667 705 705
Overview
Average Total
Wall Clock Time 5.72 hours 90.77 days
CPU time 1.21 minutes 7.67 hours
Interaction Time 1.87 hours 29.74 days