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Scope, limitations and roadmap: what the released package does and does not, what a dataset needs, what has been validated; the landing page, the ecosystem page and the assistant say Matter runs your data on your computer
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What data do I need?
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0. Install
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1. Describe your data: meidnet init
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2. Is it usable? meidnet check
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3. Learn the latent space: meidnet train
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4. Design: meidnet generate
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5. Explore live: meidnet studio
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<h1 id="bring-your-own-dataset">Bring your own dataset<a class="headerlink" href="#bring-your-own-dataset" title="Permanent link">&para;</a></h1>
<p>This page takes a table of structures and properties to designed candidates. Every step writes a report that
explains what happened; nothing requires Python.</p>
<h2 id="0-install">0. Install<a class="headerlink" href="#0-install" title="Permanent link">&para;</a></h2>
<div class="highlight"><pre><span></span><code>pip<span class="w"> </span>install<span class="w"> </span>meidnet
</code></pre></div>
<h2 id="1-describe-your-data-meidnet-init">1. Describe your data: <code>meidnet init</code><a class="headerlink" href="#1-describe-your-data-meidnet-init" title="Permanent link">&para;</a></h2>
<div class="highlight"><pre><span></span><code>meidnet<span class="w"> </span>init<span class="w"> </span>--name<span class="w"> </span>my_oxides<span class="w"> </span>--table<span class="w"> </span>materials.csv<span class="w"> </span><span class="se">\</span>
<span class="w"> </span>--id-column<span class="w"> </span>material_id<span class="w"> </span>--cif-column<span class="w"> </span>cif<span class="w"> </span><span class="se">\</span>
<span class="w"> </span>--properties<span class="w"> </span>band_gap<span class="w"> </span>dielectric<span class="w"> </span><span class="se">\</span>
<span class="w"> </span>--family<span class="w"> </span>perovskite_abx3<span class="w"> </span>--variant<span class="w"> </span>oxide
</code></pre></div>
<p>This writes a commented <code>meidnet.yaml</code>. Open it: every line says what it does. If your CIFs are files instead
of a column, set <code>cif_column: null</code> and <code>structures_dir: structures/</code>.</p>
<div class="highlight"><pre><span></span><code><span class="nt">data</span><span class="p">:</span>
<span class="w"> </span><span class="nt">table</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">materials.csv</span>
<span class="w"> </span><span class="nt">id_column</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">material_id</span>
<span class="w"> </span><span class="nt">cif_column</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">cif</span>
<span class="w"> </span><span class="nt">properties</span><span class="p">:</span>
<span class="w"> </span><span class="p p-Indicator">-</span><span class="w"> </span><span class="p p-Indicator">{</span><span class="nt">column</span><span class="p">:</span><span class="w"> </span><span class="nv">band_gap</span><span class="p p-Indicator">,</span><span class="nt"> unit</span><span class="p">:</span><span class="w"> </span><span class="nv">eV</span><span class="p p-Indicator">}</span>
<span class="w"> </span><span class="p p-Indicator">-</span><span class="w"> </span><span class="p p-Indicator">{</span><span class="nt">column</span><span class="p">:</span><span class="w"> </span><span class="nv">dielectric</span><span class="p p-Indicator">,</span><span class="nt"> unit</span><span class="p">:</span><span class="w"> </span><span class="s">&quot;&quot;</span><span class="p p-Indicator">}</span>
<span class="w"> </span><span class="nt">val_fraction</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">0.1</span>
<span class="w"> </span><span class="nt">max_sites</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">20</span>
<span class="w"> </span><span class="nt">align_to_prototype</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">true</span>
</code></pre></div>
<h2 id="2-is-it-usable-meidnet-check">2. Is it usable? <code>meidnet check</code><a class="headerlink" href="#2-is-it-usable-meidnet-check" title="Permanent link">&para;</a></h2>
<div class="highlight"><pre><span></span><code>meidnet<span class="w"> </span>check<span class="w"> </span>meidnet.yaml
</code></pre></div>
<div class="highlight"><pre><span></span><code>412 of 430 materials usable.
skipped 14 does not match the perovskite_abx3 prototype e.g. m_031, m_118, m_204
skipped 4 missing property value e.g. m_077, m_300
report: runs/my_oxides/check_report.html
</code></pre></div>
<p>The report shows the verdict, the distribution of each property, the elements present and, for each skip
reason, how to fix it (for example raise <code>data.prototype_tolerance</code> for distorted cells).</p>
<h2 id="3-learn-the-latent-space-meidnet-train">3. Learn the latent space: <code>meidnet train</code><a class="headerlink" href="#3-learn-the-latent-space-meidnet-train" title="Permanent link">&para;</a></h2>
<div class="highlight"><pre><span></span><code>meidnet<span class="w"> </span>train<span class="w"> </span>meidnet.yaml<span class="w"> </span><span class="c1"># 200 epochs by default</span>
meidnet<span class="w"> </span>train<span class="w"> </span>meidnet.yaml<span class="w"> </span>--epochs<span class="w"> </span><span class="m">5</span><span class="w"> </span><span class="c1"># a quick smoke test first</span>
</code></pre></div>
<p><code>training_report.html</code> answers three questions: <em>how accurate is each property prediction</em>
(error vs natural spread → good / fair / weak), <em>did the two modalities align</em> (retrieval accuracy), and <em>what
were the training curves</em>. The model is saved as <code>runs/my_oxides/model.pt</code> with the property names, units and
normalisation inside; <code>meidnet info runs/my_oxides/model.pt</code> describes it.</p>
<div class="admonition tip">
<p class="admonition-title">Time</p>
<p>About 21 s per epoch per 11k structures on a laptop GPU; roughly 10× slower on CPU. Use Colab's free GPU
(<a href="../start/colab.html">notebook 02</a>) if you have none.</p>
</div>
<h2 id="4-design-meidnet-generate">4. Design: <code>meidnet generate</code><a class="headerlink" href="#4-design-meidnet-generate" title="Permanent link">&para;</a></h2>
<p>Set the targets in <code>meidnet.yaml</code>:</p>
<div class="highlight"><pre><span></span><code><span class="nt">generation</span><span class="p">:</span>
<span class="w"> </span><span class="nt">family</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">perovskite_abx3</span>
<span class="w"> </span><span class="nt">variant</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">oxide</span>
<span class="w"> </span><span class="nt">objectives</span><span class="p">:</span>
<span class="w"> </span><span class="p p-Indicator">-</span><span class="w"> </span><span class="p p-Indicator">{</span><span class="nt">property</span><span class="p">:</span><span class="w"> </span><span class="nv">band_gap</span><span class="p p-Indicator">,</span><span class="nt"> loss</span><span class="p">:</span><span class="w"> </span><span class="nv">l2</span><span class="p p-Indicator">,</span><span class="nt"> weight</span><span class="p">:</span><span class="w"> </span><span class="nv">10000</span><span class="p p-Indicator">}</span>
<span class="w"> </span><span class="p p-Indicator">-</span><span class="w"> </span><span class="p p-Indicator">{</span><span class="nt">property</span><span class="p">:</span><span class="w"> </span><span class="nv">dielectric</span><span class="p p-Indicator">,</span><span class="nt"> loss</span><span class="p">:</span><span class="w"> </span><span class="nv">at_least</span><span class="p p-Indicator">,</span><span class="nt"> weight</span><span class="p">:</span><span class="w"> </span><span class="nv">5000</span><span class="p p-Indicator">}</span>
<span class="w"> </span><span class="nt">targets</span><span class="p">:</span>
<span class="w"> </span><span class="p p-Indicator">-</span><span class="w"> </span><span class="p p-Indicator">{</span><span class="nt">band_gap</span><span class="p">:</span><span class="w"> </span><span class="nv">2.0</span><span class="p p-Indicator">,</span><span class="nt"> dielectric</span><span class="p">:</span><span class="w"> </span><span class="nv">20</span><span class="p p-Indicator">}</span>
<span class="w"> </span><span class="p p-Indicator">-</span><span class="w"> </span><span class="p p-Indicator">{</span><span class="nt">band_gap</span><span class="p">:</span><span class="w"> </span><span class="nv">3.0</span><span class="p p-Indicator">,</span><span class="nt"> dielectric</span><span class="p">:</span><span class="w"> </span><span class="nv">20</span><span class="p p-Indicator">}</span>
<span class="w"> </span><span class="nt">per_target</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">4</span>
<span class="w"> </span><span class="nt">exclude_elements</span><span class="p">:</span><span class="w"> </span><span class="p p-Indicator">[</span><span class="nv">Pb</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">Cd</span><span class="p p-Indicator">]</span>
</code></pre></div>
<div class="highlight"><pre><span></span><code>meidnet<span class="w"> </span>generate<span class="w"> </span>meidnet.yaml
</code></pre></div>
<p><code>generation_report.html</code> shows, per target, the <em>funnel</em> (how many attempts each rule removed), one card per
candidate (elements, cell, each rule's measured value and window, predicted vs target gauges, warnings about
extrapolation) and examples of rejected compositions. CIFs and <code>candidates.csv</code> are in
<code>runs/my_oxides/generation/</code>.</p>
<h2 id="5-explore-live-meidnet-studio">5. Explore live: <code>meidnet studio</code><a class="headerlink" href="#5-explore-live-meidnet-studio" title="Permanent link">&para;</a></h2>
<div class="highlight"><pre><span></span><code>meidnet<span class="w"> </span>studio<span class="w"> </span>meidnet.yaml
</code></pre></div>
<p>Change a rule's limit, exclude an element or move a target and see immediately how many compositions pass
and which are predicted closest; run searches and export the YAML. <a href="studio.html">Studio guide</a>.</p>
<h2 id="6-confirm">6. Confirm<a class="headerlink" href="#6-confirm" title="Permanent link">&para;</a></h2>
<p>Predicted properties are estimates. <code>meidnet screen runs/my_oxides/generation</code> (MACE universal potential,
optional extra) gives a first stability filter; DFT or experiment has the last word.</p>
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