https://qtcovi.github.io/tag/gui/GUIHugo Blox Builder (https://hugoblox.com)en-usSun, 01 Jan 2023 00:00:00 +0000https://qtcovi.github.io/media/icon_hu11734318148517933569.pnghttps://qtcovi.github.io/tag/gui/https://qtcovi.github.io/software/nnaimgui/Sun, 01 Jan 2023 00:00:00 +0000https://qtcovi.github.io/software/nnaimgui/<h2 id="about">About</h2> <p><strong>NNAIMGUI</strong> (M. Gallegos, University of Oviedo, 2023) is a code for the prediction and visualisation of atomic properties using feed-forward neural network (FFNN) models. It ships with the built-in NNAIMQ model for predicting QTAIM charges of gas-phase neutral singlet molecules containing C, H, O and N atoms, and supports user-supplied custom models for any atomic property of interest.</p> <p>Key features:</p> <ul> <li><strong>Graphical user interface</strong> for non-expert users, plus command-line mode.</li> <li>Built-in <strong>charge equilibration</strong> to enforce molecular electroneutrality (13 algorithms included).</li> <li>Supports user-defined FFNN models for any atomic property.</li> <li>Compatible with <strong>Linux and Windows</strong>.</li> </ul> <h2 id="installation">Installation</h2> <div class="highlight"><pre tabindex="0" class="chroma"><code class="language-bash" data-lang="bash"><span class="line"><span class="cl">pip install git+https://github.com/m-gallegos/NNAIMGUI.git </span></span></code></pre></div><h2 id="citation">Citation</h2> <blockquote> <p>M. Gallegos <em>et al.</em>, <em>J. Chem. Inf. Model.</em> (2023). <a href="https://doi.org/10.1021/acs.jcim.3c00597" target="_blank" rel="noopener">https://doi.org/10.1021/acs.jcim.3c00597</a></p> </blockquote> <h2 id="links">Links</h2> <ul> <li><a href="https://github.com/QTCOVI/NNAIMGUI" target="_blank" rel="noopener">GitHub repository</a></li> <li><a href="https://doi.org/10.1021/acs.jcim.3c00597" target="_blank" rel="noopener">Publication</a></li> </ul>