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

45

3 6 6 10 31 44 45

Users By Organization Type
Type Users
Unidentified 33 (73.33%)
Educational - University 12 (26.67%)
Users by Country of Residence
Country Users
us UNITED STATES 9 (75%)
in INDIA 1 (8.33%)
fi FINLAND 1 (8.33%)
ru RUSSIAN FEDERATION 1 (8.33%)

Simulation Runs

250

10 23 29 43 172 245 250
Overview
Average Total
Wall Clock Time 1.4 hours 7.72 days
CPU time 1.28 seconds 2.81 minutes
Interaction Time 36.28 minutes 3.33 days