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<li><a class="reference internal" href="#">pymatgen.analysis.interfaces package</a><ul>
<li><a class="reference internal" href="#submodules">Submodules</a></li>
<li><a class="reference internal" href="#module-pymatgen.analysis.interfaces.coherent_interfaces">pymatgen.analysis.interfaces.coherent_interfaces module</a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.coherent_interfaces.CoherentInterfaceBuilder"><code class="docutils literal notranslate"><span class="pre">CoherentInterfaceBuilder</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.coherent_interfaces.CoherentInterfaceBuilder.get_interfaces"><code class="docutils literal notranslate"><span class="pre">CoherentInterfaceBuilder.get_interfaces()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.coherent_interfaces.from_2d_to_3d"><code class="docutils literal notranslate"><span class="pre">from_2d_to_3d()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.coherent_interfaces.get_2d_transform"><code class="docutils literal notranslate"><span class="pre">get_2d_transform()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.coherent_interfaces.get_rot_3d_for_2d"><code class="docutils literal notranslate"><span class="pre">get_rot_3d_for_2d()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.analysis.interfaces.substrate_analyzer">pymatgen.analysis.interfaces.substrate_analyzer module</a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer"><code class="docutils literal notranslate"><span class="pre">SubstrateAnalyzer</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer.calculate"><code class="docutils literal notranslate"><span class="pre">SubstrateAnalyzer.calculate()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer.generate_surface_vectors"><code class="docutils literal notranslate"><span class="pre">SubstrateAnalyzer.generate_surface_vectors()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch"><code class="docutils literal notranslate"><span class="pre">SubstrateMatch</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.elastic_energy"><code class="docutils literal notranslate"><span class="pre">SubstrateMatch.elastic_energy</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.film_miller"><code class="docutils literal notranslate"><span class="pre">SubstrateMatch.film_miller</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.from_zsl"><code class="docutils literal notranslate"><span class="pre">SubstrateMatch.from_zsl()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.ground_state_energy"><code class="docutils literal notranslate"><span class="pre">SubstrateMatch.ground_state_energy</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.strain"><code class="docutils literal notranslate"><span class="pre">SubstrateMatch.strain</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.substrate_miller"><code class="docutils literal notranslate"><span class="pre">SubstrateMatch.substrate_miller</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.total_energy"><code class="docutils literal notranslate"><span class="pre">SubstrateMatch.total_energy</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.von_mises_strain"><code class="docutils literal notranslate"><span class="pre">SubstrateMatch.von_mises_strain</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.analysis.interfaces.zsl">pymatgen.analysis.interfaces.zsl module</a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator"><code class="docutils literal notranslate"><span class="pre">ZSLGenerator</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator.generate_sl_transformation_sets"><code class="docutils literal notranslate"><span class="pre">ZSLGenerator.generate_sl_transformation_sets()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator.get_equiv_transformations"><code class="docutils literal notranslate"><span class="pre">ZSLGenerator.get_equiv_transformations()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch"><code class="docutils literal notranslate"><span class="pre">ZSLMatch</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.film_sl_vectors"><code class="docutils literal notranslate"><span class="pre">ZSLMatch.film_sl_vectors</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.film_transformation"><code class="docutils literal notranslate"><span class="pre">ZSLMatch.film_transformation</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.film_vectors"><code class="docutils literal notranslate"><span class="pre">ZSLMatch.film_vectors</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.match_area"><code class="docutils literal notranslate"><span class="pre">ZSLMatch.match_area</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.match_transformation"><code class="docutils literal notranslate"><span class="pre">ZSLMatch.match_transformation</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_sl_vectors"><code class="docutils literal notranslate"><span class="pre">ZSLMatch.substrate_sl_vectors</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_transformation"><code class="docutils literal notranslate"><span class="pre">ZSLMatch.substrate_transformation</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_vectors"><code class="docutils literal notranslate"><span class="pre">ZSLMatch.substrate_vectors</span></code></a></li>
</ul>
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<li><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.fast_norm"><code class="docutils literal notranslate"><span class="pre">fast_norm()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.gen_sl_transform_matrices"><code class="docutils literal notranslate"><span class="pre">gen_sl_transform_matrices()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.get_factors"><code class="docutils literal notranslate"><span class="pre">get_factors()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.is_same_vectors"><code class="docutils literal notranslate"><span class="pre">is_same_vectors()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.reduce_vectors"><code class="docutils literal notranslate"><span class="pre">reduce_vectors()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.rel_angle"><code class="docutils literal notranslate"><span class="pre">rel_angle()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.rel_strain"><code class="docutils literal notranslate"><span class="pre">rel_strain()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.vec_angle"><code class="docutils literal notranslate"><span class="pre">vec_angle()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.vec_area"><code class="docutils literal notranslate"><span class="pre">vec_area()</span></code></a></li>
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<section id="module-pymatgen.analysis.interfaces">
<span id="pymatgen-analysis-interfaces-package"></span><h1>pymatgen.analysis.interfaces package<a class="headerlink" href="#module-pymatgen.analysis.interfaces" title="Link to this heading"></a></h1>
<p>Module that implements various algorithms related to interface construction and analysis.</p>
<section id="submodules">
<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading"></a></h2>
</section>
<section id="module-pymatgen.analysis.interfaces.coherent_interfaces">
<span id="pymatgen-analysis-interfaces-coherent-interfaces-module"></span><h2>pymatgen.analysis.interfaces.coherent_interfaces module<a class="headerlink" href="#module-pymatgen.analysis.interfaces.coherent_interfaces" title="Link to this heading"></a></h2>
<p>This module provides classes to store, generate, and manipulate material interfaces.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.coherent_interfaces.CoherentInterfaceBuilder">
<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">CoherentInterfaceBuilder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">substrate_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">film_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">film_miller</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">substrate_miller</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">zslgen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator" title="pymatgen.analysis.interfaces.zsl.ZSLGenerator"><span class="pre">ZSLGenerator</span></a><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">termination_ftol</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">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</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">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filter_out_sym_slabs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</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">True</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/interfaces/coherent_interfaces.py#L22-L258"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.CoherentInterfaceBuilder" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>This class constructs the coherent interfaces between two crystalline slabs
Coherency is defined by matching lattices not sub-planes.</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>substrate_structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – substrate structure</p></li>
<li><p><strong>film_structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – film structure</p></li>
<li><p><strong>film_miller</strong> (<em>tuple</em><em>[</em><em>int</em><em>, </em><em>int</em><em>, </em><em>int</em><em>]</em>) – miller index for the film layer</p></li>
<li><p><strong>substrate_miller</strong> (<em>tuple</em><em>[</em><em>int</em><em>, </em><em>int</em><em>, </em><em>int</em><em>]</em>) – miller index for the substrate layer</p></li>
<li><p><strong>zslgen</strong> (<a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator" title="pymatgen.analysis.interfaces.zsl.ZSLGenerator"><em>ZSLGenerator</em></a><em> | </em><em>None</em>) – BiDirectionalZSL if you want custom lattice matching tolerances for coherency.</p></li>
<li><p><strong>termination_ftol</strong> (<em>float</em>) – tolerance to distinguish different terminating atomic planes.</p></li>
<li><p><strong>label_index</strong> (<em>bool</em>) – If True add an extra index at the beginning of the termination label.</p></li>
<li><p><strong>filter_out_sym_slabs</strong> (<em>bool</em>) – If True filter out identical slabs with different terminations.
This might need to be set as False to find more non-identical terminations because slab
identity separately does not mean combinational identity.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.coherent_interfaces.CoherentInterfaceBuilder.get_interfaces">
<span class="sig-name descname"><span class="pre">get_interfaces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">termination</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">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gap</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">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_over_film</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">20.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_thickness</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>, <em class="sig-param"><span class="n"><span class="pre">substrate_thickness</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>, <em class="sig-param"><span class="n"><span class="pre">in_layers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</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">True</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">Iterator</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.interface.Interface" title="pymatgen.core.interface.Interface"><span class="pre">Interface</span></a><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/interfaces/coherent_interfaces.py#L164-L258"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.CoherentInterfaceBuilder.get_interfaces" title="Link to this definition"></a></dt>
<dd><p>Generate interface structures given the film and substrate structure
as well as the desired terminations.</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>termination</strong> (<em>tuple</em><em>[</em><em>str</em><em>, </em><em>str</em><em>]</em>) – termination from self.termination list</p></li>
<li><p><strong>gap</strong> (<em>float</em><em>, </em><em>optional</em>) – gap between film and substrate. Defaults to 2.0.</p></li>
<li><p><strong>vacuum_over_film</strong> (<em>float</em><em>, </em><em>optional</em>) – vacuum over the top of the film. Defaults to 20.0.</p></li>
<li><p><strong>film_thickness</strong> (<em>float</em><em>, </em><em>optional</em>) – the film thickness. Defaults to 1.</p></li>
<li><p><strong>substrate_thickness</strong> (<em>float</em><em>, </em><em>optional</em>) – substrate thickness. Defaults to 1.</p></li>
<li><p><strong>in_layers</strong> (<em>bool</em><em>, </em><em>optional</em>) – set the thickness in layer units. Defaults to True.</p></li>
</ul>
</dd>
<dt class="field-even">Yields<span class="colon">:</span></dt>
<dd class="field-even"><p><em>Iterator[Interface]</em> – interfaces from slabs</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.coherent_interfaces.from_2d_to_3d">
<span class="sig-name descname"><span class="pre">from_2d_to_3d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">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">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/interfaces/coherent_interfaces.py#L292-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.from_2d_to_3d" title="Link to this definition"></a></dt>
<dd><p>Convert a 2D matrix to a 3D matrix.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.coherent_interfaces.get_2d_transform">
<span class="sig-name descname"><span class="pre">get_2d_transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</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">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/interfaces/coherent_interfaces.py#L284-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.get_2d_transform" title="Link to this definition"></a></dt>
<dd><p>Gets a 2d transformation matrix
that converts start to end.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.coherent_interfaces.get_rot_3d_for_2d">
<span class="sig-name descname"><span class="pre">get_rot_3d_for_2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sub_matrix</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/interfaces/coherent_interfaces.py#L261-L281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.get_rot_3d_for_2d" title="Link to this definition"></a></dt>
<dd><p>Find transformation matrix that will rotate and strain the film to the substrate while preserving the c-axis.</p>
</dd></dl>
</section>
<section id="module-pymatgen.analysis.interfaces.substrate_analyzer">
<span id="pymatgen-analysis-interfaces-substrate-analyzer-module"></span><h2>pymatgen.analysis.interfaces.substrate_analyzer module<a class="headerlink" href="#module-pymatgen.analysis.interfaces.substrate_analyzer" title="Link to this heading"></a></h2>
<p>This module provides classes to identify optimal substrates for film growth.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer">
<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">SubstrateAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_max_miller</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_max_miller</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</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/../analysis/interfaces/substrate_analyzer.py#L86-L203"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator" title="pymatgen.analysis.interfaces.zsl.ZSLGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">ZSLGenerator</span></code></a></p>
<p>This class applies a set of search criteria to identify suitable
substrates for film growth. It first uses a topological search by Zur
and McGill to identify matching super-lattices on various faces of the
two materials. Additional criteria can then be used to identify the most
suitable substrate. Currently, the only additional criteria is the
elastic strain energy of the super-lattices.</p>
<p>Initialize the substrate analyzer.</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>zslgen</strong> (<a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator" title="pymatgen.analysis.interfaces.zsl.ZSLGenerator"><em>ZSLGenerator</em></a>) – Defaults to a ZSLGenerator with standard
tolerances, but can be fed one with custom tolerances</p></li>
<li><p><strong>film_max_miller</strong> (<em>int</em>) – maximum miller index to generate for film
surfaces</p></li>
<li><p><strong>substrate_max_miller</strong> (<em>int</em>) – maximum miller index to generate for
substrate surfaces.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer.calculate">
<span class="sig-name descname"><span class="pre">calculate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film</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">substrate</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">elasticity_tensor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_millers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</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">substrate_millers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</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">ground_state_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lowest</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</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/interfaces/substrate_analyzer.py#L150-L203"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer.calculate" title="Link to this definition"></a></dt>
<dd><p>Find all topological matches for the substrate and calculates elastic
strain energy and total energy for the film if elasticity tensor and
ground state energy are provided:</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>film</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – conventional standard structure for the film</p></li>
<li><p><strong>substrate</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – conventional standard structure for the
substrate</p></li>
<li><p><strong>elasticity_tensor</strong> (<a class="reference internal" href="pymatgen.analysis.elasticity.html#pymatgen.analysis.elasticity.elastic.ElasticTensor" title="pymatgen.analysis.elasticity.elastic.ElasticTensor"><em>ElasticTensor</em></a>) – elasticity tensor for the film
in the IEEE orientation</p></li>
<li><p><strong>film_millers</strong> (<em>array</em>) – film facets to consider in search as defined by
miller indices</p></li>
<li><p><strong>substrate_millers</strong> (<em>array</em>) – substrate facets to consider in search as
defined by miller indices</p></li>
<li><p><strong>ground_state_energy</strong> (<em>float</em>) – ground state energy for the film</p></li>
<li><p><strong>lowest</strong> (<em>bool</em>) – only consider lowest matching area for each surface</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer.generate_surface_vectors">
<span class="sig-name descname"><span class="pre">generate_surface_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film</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">substrate</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">film_millers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_millers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</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/interfaces/substrate_analyzer.py#L112-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer.generate_surface_vectors" title="Link to this definition"></a></dt>
<dd><p>Generate the film/substrate slab combinations for a set of given
miller indices.</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>film</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – film structure</p></li>
<li><p><strong>substrate</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – substrate structure</p></li>
<li><p><strong>film_millers</strong> (<em>array</em>) – all miller indices to generate slabs for
film</p></li>
<li><p><strong>substrate_millers</strong> (<em>array</em>) – all miller indices to generate slabs
for substrate</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch">
<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">SubstrateMatch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_sl_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_sl_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_transformation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_transformation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_miller</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">substrate_miller</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">strain</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.elasticity.html#pymatgen.analysis.elasticity.strain.Strain" title="pymatgen.analysis.elasticity.strain.Strain"><span class="pre">Strain</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">von_mises_strain</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ground_state_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elastic_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</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/interfaces/substrate_analyzer.py#L19-L83"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch" title="pymatgen.analysis.interfaces.zsl.ZSLMatch"><code class="xref py py-class docutils literal notranslate"><span class="pre">ZSLMatch</span></code></a></p>
<p>A substrate match building on the Zur and McGill algorithm. This match class includes the miller
planes of the film and substrate the full strain tensor, the Von Mises strain, the ground state
energy if provided, and the elastic energy.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.elastic_energy">
<span class="sig-name descname"><span class="pre">elastic_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.elastic_energy" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.film_miller">
<span class="sig-name descname"><span class="pre">film_miller</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.film_miller" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.from_zsl">
<em class="property"><span class="k"><span class="pre">classmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_zsl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">match</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch" title="pymatgen.analysis.interfaces.zsl.ZSLMatch"><span class="pre">ZSLMatch</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film</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">film_miller</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_miller</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elasticity_tensor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ground_state_energy</span></span><span class="o"><span class="pre">=</span></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">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/interfaces/substrate_analyzer.py#L34-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.from_zsl" title="Link to this definition"></a></dt>
<dd><p>Generate a substrate match from a ZSL match plus metadata.</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.ground_state_energy">
<span class="sig-name descname"><span class="pre">ground_state_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.ground_state_energy" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.strain">
<span class="sig-name descname"><span class="pre">strain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.analysis.elasticity.html#pymatgen.analysis.elasticity.strain.Strain" title="pymatgen.analysis.elasticity.strain.Strain"><span class="pre">Strain</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.strain" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.substrate_miller">
<span class="sig-name descname"><span class="pre">substrate_miller</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.substrate_miller" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.total_energy">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.total_energy" title="Link to this definition"></a></dt>
<dd><p>Total energy of this match.</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.von_mises_strain">
<span class="sig-name descname"><span class="pre">von_mises_strain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.von_mises_strain" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.analysis.interfaces.zsl">
<span id="pymatgen-analysis-interfaces-zsl-module"></span><h2>pymatgen.analysis.interfaces.zsl module<a class="headerlink" href="#module-pymatgen.analysis.interfaces.zsl" title="Link to this heading"></a></h2>
<p>This module implements the Zur and McGill lattice matching algorithm.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLGenerator">
<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">ZSLGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_area_ratio_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.09</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_area</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">400</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_length_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.03</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_angle_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bidirectional</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</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/interfaces/zsl.py#L62-L217"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>This class generate matching interface super lattices based on the methodology
of lattice vector matching for heterostructural interfaces proposed by
Zur and McGill:
Journal of Applied Physics 55 (1984), 378 ; doi: 10.1063/1.333084
The process of generating all possible matching super lattices is:
1.) Reduce the surface lattice vectors and calculate area for the surfaces
2.) Generate all super lattice transformations within a maximum allowed area</p>
<blockquote>
<div><p>limit that give nearly equal area super-lattices for the two
surfaces - generate_sl_transformation_sets</p>
</div></blockquote>
<dl>
<dt>3.) For each superlattice set:</dt><dd><p>1.) Reduce super lattice vectors
2.) Check length and angle between film and substrate super lattice</p>
<blockquote>
<div><p>vectors to determine if the super lattices are the nearly same
and therefore coincident - get_equiv_transformations.</p>
</div></blockquote>
</dd>
<dt>Initialize a Zur Super Lattice Generator for a specific film and</dt><dd><p>substrate.</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>max_area_ratio_tol</strong> (<em>float</em>) – Max tolerance on ratio of
super-lattices to consider equal</p></li>
<li><p><strong>max_area</strong> (<em>float</em>) – max super lattice area to generate in search</p></li>
<li><p><strong>max_length_tol</strong> – maximum length tolerance in checking if two
vectors are of nearly the same length</p></li>
<li><p><strong>max_angle_tol</strong> – maximum angle tolerance in checking of two sets
of vectors have nearly the same angle between them.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLGenerator.generate_sl_transformation_sets">
<span class="sig-name descname"><span class="pre">generate_sl_transformation_sets</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_area</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_area</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</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">Iterator</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</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/interfaces/zsl.py#L111-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator.generate_sl_transformation_sets" title="Link to this definition"></a></dt>
<dd><p>Generate transformation sets for film/substrate pair given the
area of the unit cell area for the film and substrate. The
transformation sets map the film and substrate unit cells to super
lattices with a maximum area.</p>
<dl class="field-list">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>film_area</strong> (<em>int</em>) – the unit cell area for the film</p></li>
<li><p><strong>substrate_area</strong> (<em>int</em>) – the unit cell area for the substrate</p></li>
</ul>
</dd>
<dt class="field-even">Yields<span class="colon">:</span></dt>
<dd class="field-even"><p><em>transformation_sets</em> –</p>
<dl class="simple">
<dt>a set of transformation_sets defined as:</dt><dd><p>1.) the transformation matrices for the film to create a
super lattice of area i*film area
2.) the transformation matrices for the substrate to create
a super lattice of area j*film area.</p>
</dd>
</dl>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLGenerator.get_equiv_transformations">
<span class="sig-name descname"><span class="pre">get_equiv_transformations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformation_sets</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_vectors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_vectors</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/interfaces/zsl.py#L146-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator.get_equiv_transformations" title="Link to this definition"></a></dt>
<dd><p>Applies the transformation_sets to the film and substrate vectors
to generate super-lattices and checks if they matches.
Returns all matching vectors sets.</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>transformation_sets</strong> (<em>array</em>) – an array of transformation sets:
each transformation set is an array with the (i,j)
indicating the area multiples of the film and substrate it
corresponds to, an array with all possible transformations
for the film area multiple i and another array for the
substrate area multiple j.</p></li>
<li><p><strong>film_vectors</strong> (<em>array</em>) – film vectors to generate super lattices</p></li>
<li><p><strong>substrate_vectors</strong> (<em>array</em>) – substrate vectors to generate super
lattices</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch">
<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">ZSLMatch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_sl_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_sl_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_transformation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_transformation</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../analysis/interfaces/zsl.py#L19-L59"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>A match from the Zur and McGill Algorithm. The super_lattice vectors are listed
as _sl_vectors. These are reduced according to the algorithm in the paper which
effectively a rotation in 3D space. Use the match_transformation property to get
the appropriate transformation matrix.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch.film_sl_vectors">
<span class="sig-name descname"><span class="pre">film_sl_vectors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.film_sl_vectors" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch.film_transformation">
<span class="sig-name descname"><span class="pre">film_transformation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.film_transformation" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch.film_vectors">
<span class="sig-name descname"><span class="pre">film_vectors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.film_vectors" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch.match_area">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">match_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.match_area" title="Link to this definition"></a></dt>
<dd><p>The area of the match between the substrate and film super lattice vectors.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch.match_transformation">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">match_transformation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.match_transformation" title="Link to this definition"></a></dt>
<dd><p>The transformation matrix to convert the film super lattice vectors to the substrate.</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_sl_vectors">
<span class="sig-name descname"><span class="pre">substrate_sl_vectors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_sl_vectors" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_transformation">
<span class="sig-name descname"><span class="pre">substrate_transformation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_transformation" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_vectors">
<span class="sig-name descname"><span class="pre">substrate_vectors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_vectors" 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.interfaces.zsl.fast_norm">
<span class="sig-name descname"><span class="pre">fast_norm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</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/interfaces/zsl.py#L263-L270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.fast_norm" title="Link to this definition"></a></dt>
<dd><p>Much faster variant of numpy linalg norm.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.gen_sl_transform_matrices">
<span class="sig-name descname"><span class="pre">gen_sl_transform_matrices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">area_multiple</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/interfaces/zsl.py#L220-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.gen_sl_transform_matrices" title="Link to this definition"></a></dt>
<dd><p>Generates the transformation matrices that convert a set of 2D
vectors into a super lattice of integer area multiple as proven
in Cassels:</p>
<p>Cassels, John William Scott. An introduction to the geometry of
numbers. Springer Science & Business Media, 2012.</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>area_multiple</strong> (<em>int</em>) – integer multiple of unit cell area for super</p></li>
<li><p><strong>area</strong> (<em>lattice</em>)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>transformation matrices to convert unit vectors to
super lattice vectors</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>matrix_list</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.get_factors">
<span class="sig-name descname"><span class="pre">get_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</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/interfaces/zsl.py#L313-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.get_factors" title="Link to this definition"></a></dt>
<dd><p>Generate all factors of n.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.is_same_vectors">
<span class="sig-name descname"><span class="pre">is_same_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec_set1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vec_set2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bidirectional</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_length_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.03</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_angle_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</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/interfaces/zsl.py#L345-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.is_same_vectors" title="Link to this definition"></a></dt>
<dd><p>Determine if two sets of vectors are the same within length and angle
tolerances
:param vec_set1: an array of two vectors
:type vec_set1: array[array]
:param vec_set2: second array of two vectors.
:type vec_set2: array[array]</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.reduce_vectors">
<span class="sig-name descname"><span class="pre">reduce_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</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/interfaces/zsl.py#L287-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.reduce_vectors" title="Link to this definition"></a></dt>
<dd><p>Generate independent and unique basis vectors based on the
methodology of Zur and McGill.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.rel_angle">
<span class="sig-name descname"><span class="pre">rel_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec_set1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vec_set2</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/interfaces/zsl.py#L251-L260"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.rel_angle" title="Link to this definition"></a></dt>
<dd><p>Calculate the relative angle between two vector sets.</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>vec_set1</strong> (<em>array</em><em>[</em><em>array</em><em>]</em>) – an array of two vectors</p></li>
<li><p><strong>vec_set2</strong> (<em>array</em><em>[</em><em>array</em><em>]</em>) – second array of two vectors</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.rel_strain">
<span class="sig-name descname"><span class="pre">rel_strain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vec2</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/interfaces/zsl.py#L245-L248"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.rel_strain" title="Link to this definition"></a></dt>
<dd><p>Calculate relative strain between two vectors.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.vec_angle">
<span class="sig-name descname"><span class="pre">vec_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</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/interfaces/zsl.py#L273-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.vec_angle" title="Link to this definition"></a></dt>
<dd><p>Calculate angle between two vectors.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.vec_area">
<span class="sig-name descname"><span class="pre">vec_area</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</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/interfaces/zsl.py#L281-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.vec_area" title="Link to this definition"></a></dt>
<dd><p>Area of lattice plane defined by two vectors.</p>
</dd></dl>
</section>
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