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<div itemprop="articleBody">

<center><p><img alt="98f80c65056d4f6c8b3bbe06985466c6" src="../_images/warwick-logo.png" /></p>
<center><p><img alt="22859e7c5e72468aa3ad04bea3739c97" 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="e8990661214a41d7800bb92cdb71ce7a" class="no-scaled-link" src="../_images/WCPM_logo_text.png" style="width: 100%;" /></p>
</td><td><p><img alt="3df89e0e29c847ee8640d50db94e0148" class="no-scaled-link" src="../_images/hybrid.png" style="width: 100%;" /></p>
</h4><table bgcolor="#ffffff"><tr><td><p><img alt="e8d3fe5147614ab48fa4035f08809246" class="no-scaled-link" src="../_images/WCPM_logo_text.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>
<div class="nbinput nblast docutils container">
<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[ ]:
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</ul>
</li>
</ul>
<center><p><img alt="be1a8565690f406d94a70004796f0234" class="no-scaled-link" src="../_images/multiscale.png" style="width: 80%;" /></p>
<center><p><img alt="3c8216ccb976451aa37c9c2562e59552" 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>
<center><p><img alt="a4452229ba304136a4f532c4f852ae33" class="no-scaled-link" src="../_images/scipy-stack.png" style="width: 70%;" /></p>
<center><p><img alt="d6e10b0dc9c14002b9042b8c90788bb3" class="no-scaled-link" src="../_images/scipy-stack.png" style="width: 70%;" /></p>
</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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</center><p><a class="reference external" href="https://wiki.fysik.dtu.dk/ase/">https://wiki.fysik.dtu.dk/ase/</a></p>
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