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<div itemprop="articleBody">

<center><p><img alt="2c70a9bd7203400c8a6683c5867d8c3d" src="../_images/warwick-logo.png" /></p>
<center><p><img alt="9962ebba55614d7b9a9f8dbbc3a4fac3" src="../_images/warwick-logo.png" /></p>
<h1><p>Quantum Mechanics and Interatomic Potentials – the QUIP code</p>
</h1><h3><p>James Kermode</p>
</h3><p>Warwick Centre for Predictive Modelling / School of Engineering University of Warwick</p>
<h4><p>CCP5++ Software Seminar - 17th June 2021</p>
</h4><table bgcolor="#ffffff"><tr><td><p><img alt="fad39c97b2e04ab6af35f393062181e5" class="no-scaled-link" src="../_images/WCPM_logo_text.png" style="width: 100%;" /></p>
</td><td><p><img alt="1bbc19248bbb444aaab45205c63647d9" class="no-scaled-link" src="../_images/hybrid.png" style="width: 100%;" /></p>
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</td></tr></table></center><p><em>These slides will subsequently be made available at https://libatoms.github.io/QUIP/Tutorials</em></p>
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</ul>
</li>
</ul>
<center><p><img alt="27c5a5163069419e94599456d652f62e" class="no-scaled-link" src="../_images/multiscale.png" style="width: 80%;" /></p>
<center><p><img alt="f0ae3f6e32cf4e7496957870895e0281" class="no-scaled-link" src="../_images/multiscale.png" style="width: 80%;" /></p>
</center><p><em>Image credit: Gábor Csányi</em></p>
</section>
<section id="The-QUIP-code">
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<li><p><a class="reference external" href="https://jupyter.org/">jupyter</a>/IPython notebooks encourage reproducible research</p></li>
<li><p><a class="reference external" href="https://jupyter.org/">anaconda</a> distribution and package management system</p></li>
</ul>
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</center><p><a class="reference external" href="http://www.scipy.org">http://www.scipy.org</a></p>
</section>
<section id="Atomic-Simulation-Environment-(ASE)">
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<li><p>Wide range of calculators, very similar data model for Atoms objects to QUIP</p></li>
<li><p>Can use many codes as drop-in replacements:</p></li>
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