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<div class="section" id="module-pymatgen.analysis.energy_models">
<span id="pymatgen-analysis-energy-models-module"></span><h1>pymatgen.analysis.energy_models module<a class="headerlink" href="#module-pymatgen.analysis.energy_models" title="Permalink to this headline">¶</a></h1>
<p>This module implements a EnergyModel abstract class and some basic
implementations. Basically, an EnergyModel is any model that returns an
“energy” for any given structure.</p>
<dl class="py class">
<dt id="pymatgen.analysis.energy_models.EnergyModel">
<em class="property">class </em><code class="sig-name descname">EnergyModel</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/energy_models.py#L21-L40"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EnergyModel" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">monty.json.MSONable</span></code></p>
<p>Abstract structure filter class.</p>
<dl class="py method">
<dt id="pymatgen.analysis.energy_models.EnergyModel.from_dict">
<em class="property">classmethod </em><code class="sig-name descname">from_dict</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">d</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/energy_models.py#L34-L40"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EnergyModel.from_dict" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>d</strong> – Dict representation</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>EnergyModel</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.analysis.energy_models.EnergyModel.get_energy">
<em class="property">abstract </em><code class="sig-name descname">get_energy</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">structure</span></em><span class="sig-paren">)</span> → float<a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/energy_models.py#L26-L32"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EnergyModel.get_energy" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>structure</strong> – Structure</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Energy value</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.analysis.energy_models.EwaldElectrostaticModel">
<em class="property">class </em><code class="sig-name descname">EwaldElectrostaticModel</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">real_space_cut</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">recip_space_cut</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">eta</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">acc_factor</span><span class="o">=</span><span class="default_value">8.0</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/energy_models.py#L43-L101"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EwaldElectrostaticModel" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.energy_models.EnergyModel" title="pymatgen.analysis.energy_models.EnergyModel"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.analysis.energy_models.EnergyModel</span></code></a></p>
<p>Wrapper around EwaldSum to calculate the electrostatic energy.</p>
<p>Initializes the model. Args have the same definitions as in
<a class="reference internal" href="pymatgen.analysis.ewald.html#pymatgen.analysis.ewald.EwaldSummation" title="pymatgen.analysis.ewald.EwaldSummation"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.analysis.ewald.EwaldSummation</span></code></a>.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>real_space_cut</strong> (<em>float</em>) – Real space cutoff radius dictating how
many terms are used in the real space sum. Defaults to None,
which means determine automagically using the formula given
in gulp 3.1 documentation.</p></li>
<li><p><strong>recip_space_cut</strong> (<em>float</em>) – Reciprocal space cutoff radius.
Defaults to None, which means determine automagically using
the formula given in gulp 3.1 documentation.</p></li>
<li><p><strong>eta</strong> (<em>float</em>) – Screening parameter. Defaults to None, which means
determine automatically.</p></li>
<li><p><strong>acc_factor</strong> (<em>float</em>) – No. of significant figures each sum is
converged to.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt id="pymatgen.analysis.energy_models.EwaldElectrostaticModel.as_dict">
<code class="sig-name descname">as_dict</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/energy_models.py#L87-L101"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EwaldElectrostaticModel.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>MSONable dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.analysis.energy_models.EwaldElectrostaticModel.get_energy">
<code class="sig-name descname">get_energy</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">structure</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/energy_models.py#L73-L85"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EwaldElectrostaticModel.get_energy" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>structure</strong> – Structure</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Energy value</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.analysis.energy_models.IsingModel">
<em class="property">class </em><code class="sig-name descname">IsingModel</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">j</span></em>, <em class="sig-param"><span class="n">max_radius</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/energy_models.py#L147-L185"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.IsingModel" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.energy_models.EnergyModel" title="pymatgen.analysis.energy_models.EnergyModel"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.analysis.energy_models.EnergyModel</span></code></a></p>
<p>A very simple Ising model, with r^2 decay.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>j</strong> (<em>float</em>) – The interaction parameter. E = J * spin1 * spin2.</p></li>
<li><p><strong>radius</strong> (<em>float</em>) – max_radius for the interaction.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt id="pymatgen.analysis.energy_models.IsingModel.as_dict">
<code class="sig-name descname">as_dict</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/energy_models.py#L176-L185"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.IsingModel.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>MSONable dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.analysis.energy_models.IsingModel.get_energy">
<code class="sig-name descname">get_energy</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">structure</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/energy_models.py#L161-L174"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.IsingModel.get_energy" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>structure</strong> – Structure</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Energy value</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.analysis.energy_models.NsitesModel">
<em class="property">class </em><code class="sig-name descname">NsitesModel</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/energy_models.py#L188-L211"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.NsitesModel" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.energy_models.EnergyModel" title="pymatgen.analysis.energy_models.EnergyModel"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.analysis.energy_models.EnergyModel</span></code></a></p>
<p>Sets the energy to the number of sites. More sites => higher “energy”.
Used to rank structures from smallest number of sites to largest number
of sites after enumeration.</p>
<dl class="py method">
<dt id="pymatgen.analysis.energy_models.NsitesModel.as_dict">
<code class="sig-name descname">as_dict</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/energy_models.py#L202-L211"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.NsitesModel.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>MSONable dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.analysis.energy_models.NsitesModel.get_energy">
<code class="sig-name descname">get_energy</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">structure</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/energy_models.py#L195-L200"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.NsitesModel.get_energy" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>structure</strong> – Structure</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Energy value</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.analysis.energy_models.SymmetryModel">
<em class="property">class </em><code class="sig-name descname">SymmetryModel</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">symprec</span><span class="o">=</span><span class="default_value">0.1</span></em>, <em class="sig-param"><span class="n">angle_tolerance</span><span class="o">=</span><span class="default_value">5</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/energy_models.py#L104-L144"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.SymmetryModel" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.energy_models.EnergyModel" title="pymatgen.analysis.energy_models.EnergyModel"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.analysis.energy_models.EnergyModel</span></code></a></p>
<p>Sets the energy to the -ve of the spacegroup number. Higher symmetry =>
lower “energy”.</p>
<p>Args have same meaning as in
<code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.symmetry.finder.SpacegroupAnalyzer</span></code>.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>symprec</strong> (<em>float</em>) – Symmetry tolerance. Defaults to 0.1.</p></li>
<li><p><strong>angle_tolerance</strong> (<em>float</em>) – Tolerance for angles. Defaults to 5 degrees.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt id="pymatgen.analysis.energy_models.SymmetryModel.as_dict">
<code class="sig-name descname">as_dict</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/energy_models.py#L132-L144"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.SymmetryModel.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>MSONable dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.analysis.energy_models.SymmetryModel.get_energy">
<code class="sig-name descname">get_energy</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">structure</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/energy_models.py#L122-L130"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.SymmetryModel.get_energy" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>structure</strong> – Structure</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Energy value</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
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