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

Cumulative Simulation Users

118

3 6 6 10 31 44 45 48 50 52 53 57 57 58 58 61 75 77 78 78 79 80 82 85 85 89 91 93 102 103 103 106 107 108 109 110 114 116 118

Users By Organization Type
Type Users
Unidentified 101 (85.59%)
Educational - University 17 (14.41%)
Users by Country of Residence
Country Users
us UNITED STATES 13 (76.47%)
au AUSTRALIA 1 (5.88%)
in INDIA 1 (5.88%)
fi FINLAND 1 (5.88%)
ru RUSSIAN FEDERATION 1 (5.88%)

Simulation Runs

621

10 23 29 43 172 245 255 270 280 290 304 323 325 327 327 341 419 429 437 437 445 446 452 459 459 477 491 495 541 561 565 581 583 587 589 599 611 617 621
Overview
Average Total
Wall Clock Time 2.26 hours 31.2 days
CPU time 17.04 seconds 1.57 hours
Interaction Time 43.88 minutes 10.09 days