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  <div class="section" id="module-pymatgen.analysis.structure_prediction.volume_predictor">
<span id="pymatgen-analysis-structure-prediction-volume-predictor-module"></span><h1>pymatgen.analysis.structure_prediction.volume_predictor module<a class="headerlink" href="#module-pymatgen.analysis.structure_prediction.volume_predictor" title="Permalink to this headline">¶</a></h1>
<dl class="class">
<dt id="pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor">
<em class="property">class </em><code class="descname">DLSVolumePredictor</code><span class="sig-paren">(</span><em>cutoff=4.0</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/structure_prediction/volume_predictor.html#DLSVolumePredictor"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Data-mined lattice scaling (DLS) scheme that relies on data-mined bond
lengths to predict the crystal volume of a given structure.</p>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>cutoff</strong> (<em>float</em>) – cutoff radius added to site radius for finding
site pairs. Necessary to increase only if your initial
structure guess is extremely bad (atoms way too far apart). In
all other instances, increasing cutoff gives same answer
but takes more time.</td>
</tr>
</tbody>
</table>
<dl class="method">
<dt id="pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor.get_predicted_structure">
<code class="descname">get_predicted_structure</code><span class="sig-paren">(</span><em>structure</em>, <em>icsd_vol=False</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/structure_prediction/volume_predictor.html#DLSVolumePredictor.get_predicted_structure"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor.get_predicted_structure" title="Permalink to this definition">¶</a></dt>
<dd><p>Given a structure, returns back the structure scaled to predicted
volume.
:param structure: structure w/unknown volume
:type structure: Structure</p>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Returns:</th><td class="field-body">a Structure object with predicted volume</td>
</tr>
</tbody>
</table>
</dd></dl>

<dl class="method">
<dt id="pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor.predict">
<code class="descname">predict</code><span class="sig-paren">(</span><em>structure</em>, <em>icsd_vol=False</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/structure_prediction/volume_predictor.html#DLSVolumePredictor.predict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor.predict" title="Permalink to this definition">¶</a></dt>
<dd><p>Given a structure, returns the predicted volume.</p>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
<li><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.structure.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – a crystal structure with an unknown volume.</li>
<li><strong>icsd_vol</strong> (<em>bool</em>) – True if the input structure's volume comes from
ICSD.</li>
</ul>
</td>
</tr>
<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">a float value of the predicted volume.</p>
</td>
</tr>
</tbody>
</table>
</dd></dl>

</dd></dl>

<dl class="class">
<dt id="pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor">
<em class="property">class </em><code class="descname">RLSVolumePredictor</code><span class="sig-paren">(</span><em>check_isostructural=True</em>, <em>radii_type='ionic-atomic'</em>, <em>use_bv=True</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/structure_prediction/volume_predictor.html#RLSVolumePredictor"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Reference lattice scaling (RLS) scheme that predicts the volume of a
structure based on a known crystal structure.</p>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>check_isostructural</strong> – Whether to test that the two structures are
isostructural. This algo works best for isostructural compounds.
Defaults to True.</li>
<li><strong>radii_type</strong> (<em>str</em>) – Types of radii to use. You can specify "ionic"
(only uses ionic radii), "atomic" (only uses atomic radii) or
"ionic-atomic" (uses either ionic or atomic radii, with a
preference for ionic where possible).</li>
<li><strong>use_bv</strong> (<em>bool</em>) – Whether to use BVAnalyzer to determine oxidation
states if not present.</li>
</ul>
</td>
</tr>
</tbody>
</table>
<dl class="method">
<dt id="pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor.get_predicted_structure">
<code class="descname">get_predicted_structure</code><span class="sig-paren">(</span><em>structure</em>, <em>ref_structure</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/structure_prediction/volume_predictor.html#RLSVolumePredictor.get_predicted_structure"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor.get_predicted_structure" title="Permalink to this definition">¶</a></dt>
<dd><p>Given a structure, returns back the structure scaled to predicted
volume.
:param structure: structure w/unknown volume
:type structure: Structure
:param ref_structure: A reference structure with a similar</p>
<blockquote>
<div>structure but different species.</div></blockquote>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Returns:</th><td class="field-body">a Structure object with predicted volume</td>
</tr>
</tbody>
</table>
</dd></dl>

<dl class="method">
<dt id="pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor.predict">
<code class="descname">predict</code><span class="sig-paren">(</span><em>structure</em>, <em>ref_structure</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/structure_prediction/volume_predictor.html#RLSVolumePredictor.predict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor.predict" title="Permalink to this definition">¶</a></dt>
<dd><p>Given a structure, returns the predicted volume.
:param structure: structure w/unknown volume
:type structure: Structure
:param ref_structure: A reference structure with a similar</p>
<blockquote>
<div>structure but different species.</div></blockquote>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Returns:</th><td class="field-body">a float value of the predicted volume</td>
</tr>
</tbody>
</table>
</dd></dl>

</dd></dl>

<dl class="function">
<dt id="pymatgen.analysis.structure_prediction.volume_predictor.is_ox">
<code class="descname">is_ox</code><span class="sig-paren">(</span><em>structure</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/structure_prediction/volume_predictor.html#is_ox"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.is_ox" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>

</div>


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