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<li><a class="reference internal" href="#">pymatgen.analysis.diffraction package</a><ul>
<li><a class="reference internal" href="#submodules">Submodules</a></li>
<li><a class="reference internal" href="#module-pymatgen.analysis.diffraction.core">pymatgen.analysis.diffraction.core module</a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator"><code class="docutils literal notranslate"><span class="pre">AbstractDiffractionPatternCalculator</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.SCALED_INTENSITY_TOL"><code class="docutils literal notranslate"><span class="pre">AbstractDiffractionPatternCalculator.SCALED_INTENSITY_TOL</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.TWO_THETA_TOL"><code class="docutils literal notranslate"><span class="pre">AbstractDiffractionPatternCalculator.TWO_THETA_TOL</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.get_pattern"><code class="docutils literal notranslate"><span class="pre">AbstractDiffractionPatternCalculator.get_pattern()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.get_plot"><code class="docutils literal notranslate"><span class="pre">AbstractDiffractionPatternCalculator.get_plot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.plot_structures"><code class="docutils literal notranslate"><span class="pre">AbstractDiffractionPatternCalculator.plot_structures()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.show_plot"><code class="docutils literal notranslate"><span class="pre">AbstractDiffractionPatternCalculator.show_plot()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.core.DiffractionPattern"><code class="docutils literal notranslate"><span class="pre">DiffractionPattern</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.core.DiffractionPattern.XLABEL"><code class="docutils literal notranslate"><span class="pre">DiffractionPattern.XLABEL</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.core.DiffractionPattern.YLABEL"><code class="docutils literal notranslate"><span class="pre">DiffractionPattern.YLABEL</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.core.get_unique_families"><code class="docutils literal notranslate"><span class="pre">get_unique_families()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.analysis.diffraction.neutron">pymatgen.analysis.diffraction.neutron module</a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.neutron.NDCalculator"><code class="docutils literal notranslate"><span class="pre">NDCalculator</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.neutron.NDCalculator.get_pattern"><code class="docutils literal notranslate"><span class="pre">NDCalculator.get_pattern()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.analysis.diffraction.tem">pymatgen.analysis.diffraction.tem module</a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.tem.TEMCalculator"><code class="docutils literal notranslate"><span class="pre">TEMCalculator</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.bragg_angles"><code class="docutils literal notranslate"><span class="pre">TEMCalculator.bragg_angles()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.cell_intensity"><code class="docutils literal notranslate"><span class="pre">TEMCalculator.cell_intensity()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.cell_scattering_factors"><code class="docutils literal notranslate"><span class="pre">TEMCalculator.cell_scattering_factors()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.electron_scattering_factors"><code class="docutils literal notranslate"><span class="pre">TEMCalculator.electron_scattering_factors()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.generate_points"><code class="docutils literal notranslate"><span class="pre">TEMCalculator.generate_points()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_first_point"><code class="docutils literal notranslate"><span class="pre">TEMCalculator.get_first_point()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_interplanar_angle"><code class="docutils literal notranslate"><span class="pre">TEMCalculator.get_interplanar_angle()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_interplanar_spacings"><code class="docutils literal notranslate"><span class="pre">TEMCalculator.get_interplanar_spacings()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_pattern"><code class="docutils literal notranslate"><span class="pre">TEMCalculator.get_pattern()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_2d"><code class="docutils literal notranslate"><span class="pre">TEMCalculator.get_plot_2d()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_2d_concise"><code class="docutils literal notranslate"><span class="pre">TEMCalculator.get_plot_2d_concise()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_coeffs"><code class="docutils literal notranslate"><span class="pre">TEMCalculator.get_plot_coeffs()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_positions"><code class="docutils literal notranslate"><span class="pre">TEMCalculator.get_positions()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_s2"><code class="docutils literal notranslate"><span class="pre">TEMCalculator.get_s2()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.is_parallel"><code class="docutils literal notranslate"><span class="pre">TEMCalculator.is_parallel()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.normalized_cell_intensity"><code class="docutils literal notranslate"><span class="pre">TEMCalculator.normalized_cell_intensity()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.tem_dots"><code class="docutils literal notranslate"><span class="pre">TEMCalculator.tem_dots()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.wavelength_rel"><code class="docutils literal notranslate"><span class="pre">TEMCalculator.wavelength_rel()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.x_ray_factors"><code class="docutils literal notranslate"><span class="pre">TEMCalculator.x_ray_factors()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.zone_axis_filter"><code class="docutils literal notranslate"><span class="pre">TEMCalculator.zone_axis_filter()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.analysis.diffraction.xrd">pymatgen.analysis.diffraction.xrd module</a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.xrd.XRDCalculator"><code class="docutils literal notranslate"><span class="pre">XRDCalculator</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.xrd.XRDCalculator.AVAILABLE_RADIATION"><code class="docutils literal notranslate"><span class="pre">XRDCalculator.AVAILABLE_RADIATION</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.diffraction.xrd.XRDCalculator.get_pattern"><code class="docutils literal notranslate"><span class="pre">XRDCalculator.get_pattern()</span></code></a></li>
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<section id="module-pymatgen.analysis.diffraction">
<span id="pymatgen-analysis-diffraction-package"></span><h1>pymatgen.analysis.diffraction package<a class="headerlink" href="#module-pymatgen.analysis.diffraction" title="Link to this heading"></a></h1>
<p>This package implements various diffraction analyses.</p>
<section id="submodules">
<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading"></a></h2>
</section>
<section id="module-pymatgen.analysis.diffraction.core">
<span id="pymatgen-analysis-diffraction-core-module"></span><h2>pymatgen.analysis.diffraction.core module<a class="headerlink" href="#module-pymatgen.analysis.diffraction.core" title="Link to this heading"></a></h2>
<p>This module implements core classes for calculation of diffraction patterns.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractDiffractionPatternCalculator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/core.py#L42-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
<p>Abstract base class for computing the diffraction pattern of a crystal.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.SCALED_INTENSITY_TOL">
<span class="sig-name descname"><span class="pre">SCALED_INTENSITY_TOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/analysis/diffraction/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.SCALED_INTENSITY_TOL" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.TWO_THETA_TOL">
<span class="sig-name descname"><span class="pre">TWO_THETA_TOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/analysis/diffraction/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.TWO_THETA_TOL" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.get_pattern">
<em class="property"><span class="k"><span class="pre">abstractmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">90)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/core.py#L55-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.get_pattern" title="Link to this definition"></a></dt>
<dd><p>Calculates the diffraction pattern for a structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Input structure</p></li>
<li><p><strong>scaled</strong> (<em>bool</em>) – Whether to return scaled intensities. The maximum
peak is set to a value of 100. Defaults to True. Use False if
you need the absolute values to combine XRD plots.</p></li>
<li><p><strong>two_theta_range</strong> (<em>[</em><em>float</em><em> of </em><em>length 2</em><em>]</em>) – Tuple for range of
two_thetas to calculate in degrees. Defaults to (0, 90). Set to
None if you want all diffracted beams within the limiting
sphere of radius 2 / wavelength.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>DiffractionPattern</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.get_plot">
<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">90)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">annotate_peaks</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'compact'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">with_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/core.py#L75-L153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.get_plot" title="Link to this definition"></a></dt>
<dd><p>Get the diffraction plot as a matplotlib Axes.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – Input structure</p></li>
<li><p><strong>two_theta_range</strong> (<em>tuple</em><em>[</em><em>float</em><em>, </em><em>float</em><em>]</em>) – Range of two_thetas to calculate in degrees.
Defaults to (0, 90). Set to None if you want all diffracted beams within the limiting
sphere of radius 2 / wavelength.</p></li>
<li><p><strong>annotate_peaks</strong> (<em>str</em><em> | </em><em>None</em>) – Whether and how to annotate the peaks
with hkl indices. Default is ‘compact’, i.e. show short
version (oriented vertically), e.g. 100. If ‘full’, show
long version, e.g. (1, 0, 0). If None, do not show anything.</p></li>
<li><p><strong>ax</strong> – matplotlib Axes or None if a new figure should be
created.</p></li>
<li><p><strong>with_labels</strong> – True to add xlabels and ylabels to the plot.</p></li>
<li><p><strong>fontsize</strong> – (int) fontsize for peak labels.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>matplotlib Axes object</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>plt.Axes</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.plot_structures">
<span class="sig-name descname"><span class="pre">plot_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../util/plotting.py#L171-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.plot_structures" title="Link to this definition"></a></dt>
<dd><p>Plot diffraction patterns for multiple structures on the same figure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structures</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – List of structures</p></li>
<li><p><strong>two_theta_range</strong> (<em>[</em><em>float</em><em> of </em><em>length 2</em><em>]</em>) – Tuple for range of
two_thetas to calculate in degrees. Defaults to (0, 90). Set to
None if you want all diffracted beams within the limiting
sphere of radius 2 / wavelength.</p></li>
<li><p><strong>annotate_peaks</strong> (<em>str</em><em> | </em><em>None</em>) – Whether and how to annotate the peaks
with hkl indices. Default is ‘compact’, i.e. show short
version (oriented vertically), e.g. 100. If ‘full’, show
long version, e.g. (1, 0, 0). If None, do not show anything.</p></li>
<li><p><strong>fontsize</strong> – (int) fontsize for peak labels.</p></li>
</ul>
</dd>
</dl>
<p>Keyword arguments controlling the display of the figure:</p>
<table class="docutils align-default">
<thead>
<tr class="row-odd"><th class="head"><p>kwargs</p></th>
<th class="head"><p>Meaning</p></th>
</tr>
</thead>
<tbody>
<tr class="row-even"><td><p>title</p></td>
<td><p>Title of the plot (Default: None).</p></td>
</tr>
<tr class="row-odd"><td><p>show</p></td>
<td><p>True to show the figure (default: True).</p></td>
</tr>
<tr class="row-even"><td><p>savefig</p></td>
<td><p>“abc.png” or “abc.eps” to save the figure to a file.</p></td>
</tr>
<tr class="row-odd"><td><p>size_kwargs</p></td>
<td><p>Dictionary with options passed to fig.set_size_inches
e.g. size_kwargs=dict(w=3, h=4)</p></td>
</tr>
<tr class="row-even"><td><p>tight_layout</p></td>
<td><p>True to call fig.tight_layout (default: False)</p></td>
</tr>
<tr class="row-odd"><td><p>ax_grid</p></td>
<td><p>True (False) to add (remove) grid from all axes in fig.
Default: None i.e. fig is left unchanged.</p></td>
</tr>
<tr class="row-even"><td><p>ax_annotate</p></td>
<td><p>Add labels to subplots e.g. (a), (b).
Default: False</p></td>
</tr>
<tr class="row-odd"><td><p>fig_close</p></td>
<td><p>Close figure. Default: False.</p></td>
</tr>
</tbody>
</table>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.show_plot">
<span class="sig-name descname"><span class="pre">show_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/core.py#L155-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.show_plot" title="Link to this definition"></a></dt>
<dd><p>Show the diffraction plot.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Input structure</p></li>
<li><p><strong>two_theta_range</strong> (<em>[</em><em>float</em><em> of </em><em>length 2</em><em>]</em>) – Tuple for range of
two_thetas to calculate in degrees. Defaults to (0, 90). Set to
None if you want all diffracted beams within the limiting
sphere of radius 2 / wavelength.</p></li>
<li><p><strong>annotate_peaks</strong> (<em>str</em><em> | </em><em>None</em>) – Whether and how to annotate the peaks
with hkl indices. Default is ‘compact’, i.e. show short
version (oriented vertically), e.g. 100. If ‘full’, show
long version, e.g. (1, 0, 0). If None, do not show anything.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.DiffractionPattern">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DiffractionPattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hkls</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d_hkls</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/core.py#L19-L39"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.DiffractionPattern" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.spectrum.Spectrum" title="pymatgen.core.spectrum.Spectrum"><code class="xref py py-class docutils literal notranslate"><span class="pre">Spectrum</span></code></a></p>
<p>A representation of a diffraction pattern.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>x</strong> – Two theta angles.</p></li>
<li><p><strong>y</strong> – Intensities</p></li>
<li><p><strong>hkls</strong> – [{“hkl”: (h, k, l), “multiplicity”: mult}],
where {“hkl”: (h, k, l), “multiplicity”: mult}
is a dict of Miller
indices for all diffracted lattice facets contributing to each
intensity.</p></li>
<li><p><strong>d_hkls</strong> – List of interplanar spacings.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.DiffractionPattern.XLABEL">
<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'$2\\Theta$'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/analysis/diffraction/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.DiffractionPattern.XLABEL" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.DiffractionPattern.YLABEL">
<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Intensity'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/analysis/diffraction/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.DiffractionPattern.YLABEL" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.get_unique_families">
<span class="sig-name descname"><span class="pre">get_unique_families</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hkls</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/core.py#L205-L237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.get_unique_families" title="Link to this definition"></a></dt>
<dd><p>Get unique families of Miller indices. Families must be permutations
of each other.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>hkls</strong> (<em>[</em><em>h</em><em>, </em><em>k</em><em>, </em><em>l</em><em>]</em>) – List of Miller indices.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>multiplicity}: A dict with unique hkl and multiplicity.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>{hkl</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.analysis.diffraction.neutron">
<span id="pymatgen-analysis-diffraction-neutron-module"></span><h2>pymatgen.analysis.diffraction.neutron module<a class="headerlink" href="#module-pymatgen.analysis.diffraction.neutron" title="Link to this heading"></a></h2>
<p>This module implements a neutron diffraction (ND) pattern calculator.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.neutron.NDCalculator">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NDCalculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">wavelength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.54184</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">debye_waller_factors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/neutron.py#L37-L200"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.neutron.NDCalculator" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator" title="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractDiffractionPatternCalculator</span></code></a></p>
<p>Computes the powder neutron diffraction pattern of a crystal structure.
This code is a slight modification of XRDCalculator in
pymatgen.analysis.diffraction.xrd. See it for details of the algorithm.
Main changes by using neutron instead of X-ray are as follows:</p>
<ol class="arabic simple">
<li><p>Atomic scattering length is a constant.</p></li>
<li><p>Polarization correction term of Lorentz factor is unnecessary.</p></li>
</ol>
<p>Reference:
Marc De Graef and Michael E. McHenry, Structure of Materials 2nd ed,
Chapter13, Cambridge University Press 2003.</p>
<p>Initialize the ND calculator with a given radiation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>wavelength</strong> (<em>float</em>) – The wavelength of neutron in angstroms.
Defaults to 1.54, corresponds to Cu K_alpha x-ray radiation.</p></li>
<li><p><strong>symprec</strong> (<em>float</em>) – Symmetry precision for structure refinement. If
set to 0, no refinement is done. Otherwise, refinement is
performed using spglib with provided precision.</p></li>
<li><p><strong>symbol</strong> (<em>debye_waller_factors</em><em> (</em><em>{element</em>) – float}): Allows the
specification of Debye-Waller factors. Note that these
factors are temperature dependent.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.neutron.NDCalculator.get_pattern">
<span class="sig-name descname"><span class="pre">get_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">90)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/neutron.py#L69-L200"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.neutron.NDCalculator.get_pattern" title="Link to this definition"></a></dt>
<dd><p>Calculates the powder neutron diffraction pattern for a structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Input structure</p></li>
<li><p><strong>scaled</strong> (<em>bool</em>) – Whether to return scaled intensities. The maximum
peak is set to a value of 100. Defaults to True. Use False if
you need the absolute values to combine ND plots.</p></li>
<li><p><strong>two_theta_range</strong> (<em>[</em><em>float</em><em> of </em><em>length 2</em><em>]</em>) – Tuple for range of
two_thetas to calculate in degrees. Defaults to (0, 90). Set to
None if you want all diffracted beams within the limiting
sphere of radius 2 / wavelength.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>ND pattern</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.analysis.diffraction.core.DiffractionPattern" title="pymatgen.analysis.diffraction.core.DiffractionPattern">DiffractionPattern</a></p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.analysis.diffraction.tem">
<span id="pymatgen-analysis-diffraction-tem-module"></span><h2>pymatgen.analysis.diffraction.tem module<a class="headerlink" href="#module-pymatgen.analysis.diffraction.tem" title="Link to this heading"></a></h2>
<p>TEM pattern calculator.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TEMCalculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voltage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_direction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">camera_length</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">160</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">debye_waller_factors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/tem.py#L37-L687"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator" title="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractDiffractionPatternCalculator</span></code></a></p>
<p>Compute the TEM pattern of a crystal structure for multiple Laue zones.
Code partially inspired from XRD calculation implementation. X-ray factor to electron factor</p>
<blockquote>
<div><p>conversion based on the International Table of Crystallography.</p>
</div></blockquote>
<dl class="simple">
<dt>#TODO: Could add “number of iterations”, “magnification”, “critical value of beam”,</dt><dd><p>“twin direction” for certain materials, “sample thickness”, and “excitation error s”.</p>
</dd>
</dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>symprec</strong> (<em>float</em>) – Symmetry precision for structure refinement. If
set to 0, no refinement is done. Otherwise, refinement is
performed using spglib with provided precision.</p></li>
<li><p><strong>voltage</strong> (<em>float</em>) – The wavelength is a function of the TEM microscope’s
voltage (in kV). Defaults to 200.</p></li>
<li><p><strong>beam_direction</strong> (<em>tuple</em>) – The direction of the electron beam fired onto the sample.
By default, set to [0,0,1], which corresponds to the normal direction
of the sample plane.</p></li>
<li><p><strong>camera_length</strong> (<em>int</em>) – The distance from the sample to the projected diffraction pattern.
By default, set to 160 cm. Units in cm.</p></li>
<li><p><strong>symbol</strong> (<em>debye_waller_factors</em><em> (</em><em>{element</em>) – float}): Allows the
specification of Debye-Waller factors. Note that these
factors are temperature dependent.</p></li>
<li><p><strong>cs</strong> (<em>float</em>) – The chromatic aberration coefficient (in mm). Defaults to 1.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.bragg_angles">
<span class="sig-name descname"><span class="pre">bragg_angles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">interplanar_spacings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/tem.py#L145-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.bragg_angles" title="Link to this definition"></a></dt>
<dd><p>Get the Bragg angles for every hkl point passed in (where n = 1).</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>interplanar_spacings</strong> (<em>dict</em>) – dictionary of hkl to interplanar spacing</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>hkl planes mapped to Bragg angles [radians]</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[tuple[int, int, int], float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.cell_intensity">
<span class="sig-name descname"><span class="pre">cell_intensity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/tem.py#L261-L277"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.cell_intensity" title="Link to this definition"></a></dt>
<dd><p>Calculates cell intensity for each hkl plane. For simplicity’s sake, take I = <a href="#id1"><span class="problematic" id="id2">|</span></a>F|**2.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The input structure.</p></li>
<li><p><strong>bragg_angles</strong> (<em>dict</em><em> of </em><em>3-tuple to float</em>) – The Bragg angles for each hkl plane.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>dict of hkl plane to cell intensity</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.cell_scattering_factors">
<span class="sig-name descname"><span class="pre">cell_scattering_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/tem.py#L234-L259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.cell_scattering_factors" title="Link to this definition"></a></dt>
<dd><p>Calculates the scattering factor for the whole cell.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The input structure.</p></li>
<li><p><strong>bragg_angles</strong> (<em>dict</em><em> of </em><em>3-tuple to float</em>) – The Bragg angles for each hkl plane.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>dict of hkl plane (3-tuple) to scattering factor (in angstroms).</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.electron_scattering_factors">
<span class="sig-name descname"><span class="pre">electron_scattering_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/tem.py#L207-L232"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.electron_scattering_factors" title="Link to this definition"></a></dt>
<dd><p>Calculates atomic scattering factors for electrons using the Mott-Bethe formula (1st order Born approximation).</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The input structure.</p></li>
<li><p><strong>bragg_angles</strong> (<em>dict</em><em> of </em><em>3-tuple to float</em>) – The Bragg angles for each hkl plane.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>dict from atomic symbol to another dict of hkl plane to factor (in angstroms)</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.generate_points">
<em class="property"><span class="k"><span class="pre">static</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">generate_points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord_left</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coord_right</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/tem.py#L90-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.generate_points" title="Link to this definition"></a></dt>
<dd><p>Generate a bunch of 3D points that span a cube.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>coord_left</strong> (<em>int</em>) – The minimum coordinate value.</p></li>
<li><p><strong>coord_right</strong> (<em>int</em>) – The maximum coordinate value.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>2d array</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.array</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_first_point">
<span class="sig-name descname"><span class="pre">get_first_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/tem.py#L359-L377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_first_point" title="Link to this definition"></a></dt>
<dd><p>Get the first point to be plotted in the 2D DP, corresponding to maximum d/minimum R.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The input structure.</p></li>
<li><p><strong>points</strong> (<em>list</em>) – All points to be checked.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>dict of a hkl plane to max interplanar distance.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_interplanar_angle">
<em class="property"><span class="k"><span class="pre">static</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_interplanar_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">p1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/tem.py#L379-L430"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_interplanar_angle" title="Link to this definition"></a></dt>
<dd><p>Get the interplanar angle (in degrees) between the normal of two crystal planes.
Formulas from International Tables for Crystallography Volume C pp. 2-9.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The input structure.</p></li>
<li><p><strong>p1</strong> (<em>3-tuple</em>) – plane 1</p></li>
<li><p><strong>p2</strong> (<em>3-tuple</em>) – plane 2</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_interplanar_spacings">
<span class="sig-name descname"><span class="pre">get_interplanar_spacings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/tem.py#L127-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_interplanar_spacings" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – the input structure.</p></li>
<li><p><strong>points</strong> (<em>tuple</em>) – the desired hkl indices.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>hkl planes mapped to</dt><dd><p>interplanar spacings, in angstroms (float).</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[tuple[int, int, int], float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_pattern">
<span class="sig-name descname"><span class="pre">get_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">pd.DataFrame</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/tem.py#L279-L317"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_pattern" title="Link to this definition"></a></dt>
<dd><p>Get all relevant TEM DP info in a pandas dataframe.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The input structure.</p></li>
<li><p><strong>scaled</strong> (<em>bool</em>) – Required value for inheritance, does nothing in TEM pattern</p></li>
<li><p><strong>two_theta_range</strong> (<em>tuple</em><em>[</em><em>float</em><em>, </em><em>float</em><em>]</em>) – Required value for inheritance, does nothing in TEM pattern</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>pd.DataFrame</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_2d">
<span class="sig-name descname"><span class="pre">get_plot_2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">go.Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/tem.py#L544-L619"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_2d" title="Link to this definition"></a></dt>
<dd><p>Generate the 2D diffraction pattern of the input structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The input structure.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Figure</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_2d_concise">
<span class="sig-name descname"><span class="pre">get_plot_2d_concise</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">go.Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/tem.py#L621-L687"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_2d_concise" title="Link to this definition"></a></dt>
<dd><p>Generate the concise 2D diffraction pattern of the input structure of a smaller size and without layout.
Does not display.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The input structure.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Figure</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_coeffs">
<em class="property"><span class="k"><span class="pre">static</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_plot_coeffs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p3</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/tem.py#L432-L454"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_coeffs" title="Link to this definition"></a></dt>
<dd><p>Calculates coefficients of the vector addition required to generate positions for each DP point
by the Moore-Penrose inverse method.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>p1</strong> (<em>3-tuple</em>) – The first point. Fixed.</p></li>
<li><p><strong>p2</strong> (<em>3-tuple</em>) – The second point. Fixed.</p></li>
<li><p><strong>p3</strong> (<em>3-tuple</em>) – The point whose coefficients are to be calculated.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Numpy array</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_positions">
<span class="sig-name descname"><span class="pre">get_positions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/tem.py#L456-L511"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_positions" title="Link to this definition"></a></dt>
<dd><p>Calculates all the positions of each hkl point in the 2D diffraction pattern by vector addition.
Distance in centimeters.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The input structure.</p></li>
<li><p><strong>points</strong> (<em>list</em>) – All points to be checked.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>dict of hkl plane to xy-coordinates.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_s2">
<span class="sig-name descname"><span class="pre">get_s2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/tem.py#L161-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_s2" title="Link to this definition"></a></dt>
<dd><p>Calculates the s squared parameter (= square of sin theta over lambda) for each hkl plane.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>bragg_angles</strong> (<em>dict</em>) – The bragg angles for each hkl plane.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>Dict of hkl plane to s2 parameter, calculates the s squared parameter</dt><dd><p>(= square of sin theta over lambda).</p>
</dd>
</dl>
</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.is_parallel">
<span class="sig-name descname"><span class="pre">is_parallel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/tem.py#L340-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.is_parallel" title="Link to this definition"></a></dt>
<dd><p>Checks if two hkl planes are parallel in reciprocal space.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The input structure.</p></li>
<li><p><strong>plane</strong> (<em>3-tuple</em>) – The first plane to be compared.</p></li>
<li><p><strong>other_plane</strong> (<em>3-tuple</em>) – The other plane to be compared.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>True if the planes are parallel, False otherwise.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.normalized_cell_intensity">
<span class="sig-name descname"><span class="pre">normalized_cell_intensity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/tem.py#L319-L338"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.normalized_cell_intensity" title="Link to this definition"></a></dt>
<dd><p>Normalizes the cell_intensity dict to 1, for use in plotting.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The input structure.</p></li>
<li><p><strong>bragg_angles</strong> (<em>dict</em><em> of </em><em>3-tuple to float</em>) – The Bragg angles for each hkl plane.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>dict of hkl plane to normalized cell intensity</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.tem_dots">
<span class="sig-name descname"><span class="pre">tem_dots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/tem.py#L513-L542"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.tem_dots" title="Link to this definition"></a></dt>
<dd><p>Generate all TEM_dot as named tuples that will appear on the 2D diffraction pattern.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The input structure.</p></li>
<li><p><strong>points</strong> (<em>list</em>) – All points to be checked.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>list of TEM_dots</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.wavelength_rel">
<span class="sig-name descname"><span class="pre">wavelength_rel</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/tem.py#L79-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.wavelength_rel" title="Link to this definition"></a></dt>
<dd><dl class="simple">
<dt>Calculates the wavelength of the electron beam with relativistic kinematic effects taken</dt><dd><p>into account.</p>
</dd>
</dl>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Relativistic Wavelength (in angstroms)</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.x_ray_factors">
<span class="sig-name descname"><span class="pre">x_ray_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/tem.py#L177-L205"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.x_ray_factors" title="Link to this definition"></a></dt>
<dd><p>Calculates x-ray factors, which are required to calculate atomic scattering factors. Method partially inspired
by the equivalent process in the xrd module.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The input structure.</p></li>
<li><p><strong>bragg_angles</strong> (<em>dict</em>) – Dictionary of hkl plane to Bragg angle.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>dict of atomic symbol to another dict of hkl plane to x-ray factor (in angstroms).</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.zone_axis_filter">
<span class="sig-name descname"><span class="pre">zone_axis_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">laue_zone</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/tem.py#L107-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.zone_axis_filter" title="Link to this definition"></a></dt>
<dd><p>Filter out all points that exist within the specified Laue zone according to the zone axis rule.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>points</strong> (<em>np.ndarray</em>) – The list of points to be filtered.</p></li>
<li><p><strong>laue_zone</strong> (<em>int</em>) – The desired Laue zone.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>list of 3-tuples</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.analysis.diffraction.xrd">
<span id="pymatgen-analysis-diffraction-xrd-module"></span><h2>pymatgen.analysis.diffraction.xrd module<a class="headerlink" href="#module-pymatgen.analysis.diffraction.xrd" title="Link to this heading"></a></h2>
<p>This module implements an XRD pattern calculator.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.xrd.XRDCalculator">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XRDCalculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">wavelength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'CuKa'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">debye_waller_factors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/xrd.py#L57-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.xrd.XRDCalculator" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator" title="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractDiffractionPatternCalculator</span></code></a></p>
<p>Computes the XRD pattern of a crystal structure.</p>
<p>This code is implemented by Shyue Ping Ong as part of UCSD’s NANO106 -
Crystallography of Materials. The formalism for this code is based on
that given in Chapters 11 and 12 of Structure of Materials by Marc De
Graef and Michael E. McHenry. This takes into account the atomic
scattering factors and the Lorentz polarization factor, but not
the Debye-Waller (temperature) factor (for which data is typically not
available). Note that the multiplicity correction is not needed since
this code simply goes through all reciprocal points within the limiting
sphere, which includes all symmetrically equivalent facets. The algorithm
is as follows</p>
<ol class="arabic">
<li><p>Calculate reciprocal lattice of structure. Find all reciprocal points
within the limiting sphere given by frac{2}{lambda}.</p></li>
<li><p>For each reciprocal point mathbf{g_{hkl}} corresponding to
lattice plane (hkl), compute the Bragg condition
sin(theta) = frac{ lambda}{2d_{hkl}}</p></li>
<li><p>Compute the structure factor as the sum of the atomic scattering
factors. The atomic scattering factors are given by</p>
<blockquote>
<div><p>f(s) = Z - 41.78214 times s^2 times sum limits_{i=1}^n a_i exp(-b_is^2)</p>
</div></blockquote>
<p>where s = frac{sin(theta)}{lambda} and a_i
and b_i are the fitted parameters for each element. The
structure factor is then given by</p>
<blockquote>
<div><p>F_{hkl} = sum limits_{j=1}^N f_j exp(2 pi i mathbf{g_{hkl}} cdot mathbf{r})</p>
</div></blockquote>
</li>
<li><p>The intensity is then given by the modulus square of the structure factor.</p>
<blockquote>
<div><p>I_{hkl} = F_{hkl}F_{hkl}^*</p>
</div></blockquote>
</li>
<li><p>Finally, the Lorentz polarization correction factor is applied. This
factor is given by:</p>
<blockquote>
<div><p>P(theta) = frac{1 + cos^2(2 theta)}{sin^2(theta) cos(theta)}</p>
</div></blockquote>
</li>
</ol>
<p>Initialize the XRD calculator with a given radiation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>wavelength</strong> (<em>str</em><em> | </em><em>float</em>) – The wavelength can be specified as either a
float or a string. If it is a string, it must be one of the
supported definitions in the AVAILABLE_RADIATION class
variable, which provides useful commonly used wavelengths.
If it is a float, it is interpreted as a wavelength in
angstroms. Defaults to “CuKa”, i.e, Cu K_alpha radiation.</p></li>
<li><p><strong>symprec</strong> (<em>float</em>) – Symmetry precision for structure refinement. If
set to 0, no refinement is done. Otherwise, refinement is
performed using spglib with provided precision.</p></li>
<li><p><strong>symbol</strong> (<em>debye_waller_factors</em><em> (</em><em>{element</em>) – float}): Allows the
specification of Debye-Waller factors. Note that these
factors are temperature dependent.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.xrd.XRDCalculator.AVAILABLE_RADIATION">
<span class="sig-name descname"><span class="pre">AVAILABLE_RADIATION</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('CuKa',</span> <span class="pre">'CuKa2',</span> <span class="pre">'CuKa1',</span> <span class="pre">'CuKb1',</span> <span class="pre">'MoKa',</span> <span class="pre">'MoKa2',</span> <span class="pre">'MoKa1',</span> <span class="pre">'MoKb1',</span> <span class="pre">'CrKa',</span> <span class="pre">'CrKa2',</span> <span class="pre">'CrKa1',</span> <span class="pre">'CrKb1',</span> <span class="pre">'FeKa',</span> <span class="pre">'FeKa2',</span> <span class="pre">'FeKa1',</span> <span class="pre">'FeKb1',</span> <span class="pre">'CoKa',</span> <span class="pre">'CoKa2',</span> <span class="pre">'CoKa1',</span> <span class="pre">'CoKb1',</span> <span class="pre">'AgKa',</span> <span class="pre">'AgKa2',</span> <span class="pre">'AgKa1',</span> <span class="pre">'AgKb1')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/analysis/diffraction/xrd.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.xrd.XRDCalculator.AVAILABLE_RADIATION" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.diffraction.xrd.XRDCalculator.get_pattern">
<span class="sig-name descname"><span class="pre">get_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">90)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/diffraction/xrd.py#L131-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.xrd.XRDCalculator.get_pattern" title="Link to this definition"></a></dt>
<dd><p>Calculates the diffraction pattern for a structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Input structure</p></li>
<li><p><strong>scaled</strong> (<em>bool</em>) – Whether to return scaled intensities. The maximum
peak is set to a value of 100. Defaults to True. Use False if
you need the absolute values to combine XRD plots.</p></li>
<li><p><strong>two_theta_range</strong> (<em>[</em><em>float</em><em> of </em><em>length 2</em><em>]</em>) – Tuple for range of
two_thetas to calculate in degrees. Defaults to (0, 90). Set to
None if you want all diffracted beams within the limiting
sphere of radius 2 / wavelength.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>XRD pattern</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.analysis.diffraction.core.DiffractionPattern" title="pymatgen.analysis.diffraction.core.DiffractionPattern">DiffractionPattern</a></p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
</section>
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