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

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Usage

World usage

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

Cumulative Simulation Users

170

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 93 102 103 103 106 107 108 109 110 114 116 118 121 124 126 126 127 129 129 131 132 132 134 135 135 135 136 139 140 143 143 143 144 147 149 149 149 150 152 153 153 155 157 158 159 160 162 162 164 165 166 166 168 168 170 170

Simulation Runs

858

10 23 29 43 172 245 255 270 280 290 304 323 325 327 327 341 419 429 437 437 445 446 452 459 459 477 491 495 541 561 565 581 583 587 589 599 611 617 623 635 645 653 653 693 707 709 719 721 721 725 727 727 733 739 749 753 762 766 766 772 784 792 792 792 794 804 810 810 813 823 825 831 832 838 838 842 844 846 846 854 854 858 858
Overview
Average Total
Wall Clock Time 2.78 hours 52.09 days
CPU time 19.59 seconds 2.45 hours
Interaction Time 38.79 minutes 12.12 days