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

91

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

Users By Organization Type
Type Users
Unidentified 74 (81.32%)
Educational - University 17 (18.68%)
Users by Country of Residence
Country Users
us UNITED STATES 13 (76.47%)
ru RUSSIAN FEDERATION 1 (5.88%)
au AUSTRALIA 1 (5.88%)
in INDIA 1 (5.88%)
fi FINLAND 1 (5.88%)

Simulation Runs

489

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Overview
Average Total
Wall Clock Time 2.01 hours 22.11 days
CPU time 3.3 seconds 14.51 minutes
Interaction Time 43.79 minutes 8.03 days