></li>
<li><p>Evaluating large separation values provides a means of identifying the energy of the isolated atoms, given that the separation exceeds the potential’s cutoff. The isolated_atom calculation is an alternative method for obtaining this.</p></li>
</ul>
</section>
</div>
</div>
</section>
</section>
<section id="2.-Define-calculation-functions-and-generate-files">
<h2>2. Define calculation functions and generate files<a class="headerlink" href="#2.-Define-calculation-functions-and-generate-files"