</li>
</ul>
</section>
</section>
<section id="method-and-theory">
<h2>Method and Theory<a class="headerlink" href="#method-and-theory" title="Permalink to this heading">¶</a></h2>
<p>This method uses the LAMMPS minimization plus box_relax commands to
simultaneously relax both the atomic positions and the system’s box
dimensions towards a local minimum. The LAMMPS documentation of the
box_relax command notes that the complete minimization algorithm is not
well defined which may prevent a complete relaxat