Download site/reference/rules.html from Babu09/MEIDNet: direct link, hf CLI and curl.
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https://huggingface.co/spaces/Babu09/MEIDNet/resolve/main/site/reference/rules.html
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hf download hf://spaces/Babu09/MEIDNet/site/reference/rules.html
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curl -L -o rules.html https://huggingface.co/spaces/Babu09/MEIDNet/resolve/main/site/reference/rules.html
48 kB
| <html lang="en" class="no-js"> | |
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| <meta name="description" content="Multimodal inverse design of crystalline materials — with your own data, rules and families."> | |
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| <h1 id="rules-and-search-terms">Rules and search terms<a class="headerlink" href="#rules-and-search-terms" title="Permanent link">¶</a></h1> | |
| <p><strong>Rules</strong> (hard constraints) decide whether a candidate is saved. <strong>Search terms</strong> (soft penalties) steer the latent search towards decodable, sensible outputs. Both are referenced by name in family files.</p> | |
| <h2 id="built-in-rules">Built-in rules<a class="headerlink" href="#built-in-rules" title="Permanent link">¶</a></h2> | |
| <h3 id="bond_window-sensible-fromto-bonds"><code>bond_window</code> — Sensible {from}–{to} bonds<a class="headerlink" href="#bond_window-sensible-fromto-bonds" title="Permanent link">¶</a></h3> | |
| <p>Every {from} atom needs a {to} neighbour at {low}–{high} × the sum of their ionic radii: bonds may be neither squashed nor stretched.</p> | |
| <h3 id="charge_neutrality-charge-balance"><code>charge_neutrality</code> — Charge balance<a class="headerlink" href="#charge_neutrality-charge-balance" title="Permanent link">¶</a></h3> | |
| <p>The formal charges must add up to zero for at least one combination of the listed oxidation states (e.g. Cs⁺ Pb²⁺ I⁻×3 = 0).</p> | |
| <h3 id="min_distance-no-overlapping-atoms"><code>min_distance</code> — No overlapping atoms<a class="headerlink" href="#min_distance-no-overlapping-atoms" title="Permanent link">¶</a></h3> | |
| <p>Two atoms closer than {min} Å would overlap, which is physically impossible.</p> | |
| <h3 id="octahedral_factor-octahedral-factor"><code>octahedral_factor</code> — Octahedral factor<a class="headerlink" href="#octahedral_factor-octahedral-factor" title="Permanent link">¶</a></h3> | |
| <p>μ = r_B / r_X says whether the B cation is large enough to hold six X anions around it ({min} ≤ μ ≤ {max}).</p> | |
| <h3 id="property_window-predicted-property-window"><code>property_window</code> — Predicted {property} window<a class="headerlink" href="#property_window-predicted-property-window" title="Permanent link">¶</a></h3> | |
| <p>The model's predicted {property} must lie between {min} and {max}.</p> | |
| <h3 id="tolerance_factor-goldschmidt-tolerance-factor"><code>tolerance_factor</code> — Goldschmidt tolerance factor<a class="headerlink" href="#tolerance_factor-goldschmidt-tolerance-factor" title="Permanent link">¶</a></h3> | |
| <p>t = (r_A + r_X) / (√2 (r_B + r_X)) measures how well the A cation fits the cage of B–X octahedra. Cubic perovskites form roughly for {min} ≤ t ≤ {max}.</p> | |
| <h2 id="search-terms">Search terms<a class="headerlink" href="#search-terms" title="Permanent link">¶</a></h2> | |
| <ul> | |
| <li><code>cubic_cell</code> — Pulls the decoded cell towards a cube of the family's reference volume.</li> | |
| <li><code>entropy_bonus</code> — Rewards uncertainty early in a round so the search explores (fades to zero).</li> | |
| <li><code>group_consistency</code> — Sites of the same group should agree on their element (ramps up during a round).</li> | |
| <li><code>prototype_alignment</code> — Pulls decoded positions onto the prototype's site positions.</li> | |
| <li><code>short_distance_penalty</code> — Large penalty if any two decoded atoms come closer than <code>min</code>.</li> | |
| <li><code>site_repulsion</code> — Short-range exponential repulsion between decoded atoms.</li> | |
| <li><code>site_separation</code> — Keeps decoded atoms from collapsing onto each other (1/distance).</li> | |
| <li><code>soft_charge</code> — Expected total charge of the most likely composition should be zero (ramps up during a round).</li> | |
| <li><code>tolerance_penalty</code> — Soft version of the Goldschmidt tolerance-factor window, using the most likely elements.</li> | |
| </ul> | |
| <h2 id="logit-transforms">Logit transforms<a class="headerlink" href="#logit-transforms" title="Permanent link">¶</a></h2> | |
| <ul> | |
| <li><code>neutrality_bias</code> — Raises the scores of anions whose charge can neutralise the most likely cations.</li> | |
| </ul> | |
| <h2 id="your-own-rule">Your own rule<a class="headerlink" href="#your-own-rule" title="Permanent link">¶</a></h2> | |
| <div class="highlight"><pre><span></span><code><span class="kn">from</span><span class="w"> </span><span class="nn">meidnet.constraints</span><span class="w"> </span><span class="kn">import</span> <span class="n">CONSTRAINTS</span> | |
| <span class="nd">@CONSTRAINTS</span><span class="o">.</span><span class="n">register</span><span class="p">(</span><span class="s2">"no_lead"</span><span class="p">,</span> <span class="s2">"Rejects any composition containing Pb."</span><span class="p">)</span> | |
| <span class="k">def</span><span class="w"> </span><span class="nf">no_lead</span><span class="p">(</span><span class="n">cand</span><span class="p">):</span> | |
| <span class="k">return</span> <span class="n">cand</span><span class="o">.</span><span class="n">result</span><span class="p">(</span><span class="s2">"no_lead"</span><span class="p">,</span> <span class="s2">"Pb"</span> <span class="ow">not</span> <span class="ow">in</span> <span class="n">cand</span><span class="o">.</span><span class="n">elements</span><span class="o">.</span><span class="n">values</span><span class="p">())</span> | |
| </code></pre></div> | |
| <p>Save it as <code>my_rules.py</code>, list it under <code>plugins:</code> in <code>meidnet.yaml</code>, and add <code>- {name: no_lead}</code> to the family's <code>constraints</code>. See <a href="../recipes/add-constraint.html">Add a rule</a>.</p> | |
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