Vacancy Formation Energy with MD

By Sam Reeve1, Alejandro Strachan1

1. Purdue University

Calculate vacancy formation energy with molecular dynamics and various atomic interaction models

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Version 1.1.1 - published on 03 Aug 2017

doi:10.4231/D34746T4G cite this

Open source: license | download

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Usage

World usage

Location of all "Vacancy Formation Energy with MD" Users Since Its Posting

Simulation Users

85

3 6 6 10 31 44 45 48 50 52 53 57 57 58 58 61 75 77 78 78 79 80 82 85

Users By Organization Type
Type Users
Unidentified 69 (81.18%)
Educational - University 16 (18.82%)
Users by Country of Residence
Country Users
us UNITED STATES 12 (75%)
fi FINLAND 1 (6.25%)
ru RUSSIAN FEDERATION 1 (6.25%)
au AUSTRALIA 1 (6.25%)
in INDIA 1 (6.25%)

Simulation Runs

459

10 23 29 43 172 245 255 270 280 290 304 323 325 327 327 341 419 429 437 437 445 446 452 459
Overview
Average Total
Wall Clock Time 2.06 hours 21.33 days
CPU time 1.26 seconds 5.23 minutes
Interaction Time 38.89 minutes 6.73 days