Download site/explore/capabilities.html from Babu09/MEIDNet: direct link, hf CLI and curl.
- Browser
- Download file 44.9 kB
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https://huggingface.co/spaces/Babu09/MEIDNet/resolve/main/site/explore/capabilities.html
- Command line
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hf download hf://spaces/Babu09/MEIDNet/site/explore/capabilities.html
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curl -L -o capabilities.html https://huggingface.co/spaces/Babu09/MEIDNet/resolve/main/site/explore/capabilities.html
44.9 kB
| <html lang="en" class="no-js"> | |
| <head> | |
| <meta charset="utf-8"> | |
| <meta name="viewport" content="width=device-width,initial-scale=1"> | |
| <meta name="description" content="Multimodal inverse design of crystalline materials — with your own data, rules and families."> | |
| <link rel="canonical" href="https://babu09-meidnet.hf.space/docs/explore/capabilities.html"> | |
| <link rel="prev" href="../use/reports.html"> | |
| <link rel="next" href="../recipes/change-targets.html"> | |
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| <meta name="generator" content="mkdocs-1.6.1, mkdocs-material-9.7.6"> | |
| <title>Capabilities - MEIDNet Prism</title> | |
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| <link rel="stylesheet" href="../assets/prism-docs.css"> | |
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| <label class="md-overlay" for="__drawer"></label> | |
| <div data-md-component="skip"> | |
| <a href="#capabilities" class="md-skip"> | |
| Skip to content | |
| </a> | |
| </div> | |
| <div data-md-component="announce"> | |
| </div> | |
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| <nav class="md-header__inner md-grid" aria-label="Header"> | |
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| Capabilities | |
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| <input type="text" class="md-search__input" name="query" aria-label="Search" placeholder="Search" autocapitalize="off" autocorrect="off" autocomplete="off" spellcheck="false" data-md-component="search-query" required> | |
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| <nav class="md-search__options" aria-label="Search"> | |
| <button type="reset" class="md-search__icon md-icon" title="Clear" aria-label="Clear" tabindex="-1"> | |
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| </nav> | |
| <div class="md-search__suggest" data-md-component="search-suggest"></div> | |
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| Initializing search | |
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| Learn multimodality | |
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| Architectures | |
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| Interpreting a candidate | |
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| Scope, limitations and roadmap | |
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| The ecosystem | |
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| <h1 id="capabilities">Capabilities<a class="headerlink" href="#capabilities" title="Permanent link">¶</a></h1> | |
| <p>This page is generated from the code. <strong>Available</strong>: in this release. <strong>Benchmarked</strong>: used by a benchmark result reproduced here. <strong>Planned</strong>: on the <a href="../understand/limits.html">roadmap</a>, not yet implemented.</p> | |
| <h2 id="modalities">Modalities<a class="headerlink" href="#modalities" title="Permanent link">¶</a></h2> | |
| <table> | |
| <thead> | |
| <tr> | |
| <th>modality</th> | |
| <th>status</th> | |
| <th>how</th> | |
| </tr> | |
| </thead> | |
| <tbody> | |
| <tr> | |
| <td>Crystal structure (CIF, up to <code>max_sites</code> atoms, default 20)</td> | |
| <td>Benchmarked</td> | |
| <td>an equivariant graph encoder; structures are aligned to the family prototype</td> | |
| </tr> | |
| <tr> | |
| <td>Scalar properties (any number of numeric columns)</td> | |
| <td>Benchmarked</td> | |
| <td>one property encoder; every column becomes a target you can set</td> | |
| </tr> | |
| <tr> | |
| <td>Published properties: direct band gap (<code>dir_gap</code>), formation enthalpy (<code>heat_all</code>)</td> | |
| <td>Benchmarked</td> | |
| <td>the shipped Perov-5 checkpoint</td> | |
| </tr> | |
| <tr> | |
| <td>Vector modalities: binned XRD, DOS</td> | |
| <td>Planned</td> | |
| <td>an encoder per vector modality into the shared latent space</td> | |
| </tr> | |
| <tr> | |
| <td>Spectra (Raman, UV-Vis)</td> | |
| <td>Planned</td> | |
| <td>as vector modalities</td> | |
| </tr> | |
| <tr> | |
| <td>Text (descriptions, synthesis)</td> | |
| <td>Planned</td> | |
| <td>a text encoder into the shared latent space</td> | |
| </tr> | |
| <tr> | |
| <td>Images (microscopy)</td> | |
| <td>Planned</td> | |
| <td>an image encoder into the shared latent space</td> | |
| </tr> | |
| </tbody> | |
| </table> | |
| <h2 id="fusion">Fusion<a class="headerlink" href="#fusion" title="Permanent link">¶</a></h2> | |
| <p>The structure latent and the property latent of a material are averaged into the joint latent (<code>meidnet/model.py</code>); the paper calls this early fusion. The two latents are first aligned by a contrastive loss whose weight increases over <code>training.contrastive_warmup_epochs</code> (the curriculum of the paper). Other fusion schemes are compared in the <a href="../learn/architectures.html">Architecture Atlas</a>.</p> | |
| <h2 id="input-formats">Input formats<a class="headerlink" href="#input-formats" title="Permanent link">¶</a></h2> | |
| <table> | |
| <thead> | |
| <tr> | |
| <th>format</th> | |
| <th>note</th> | |
| </tr> | |
| </thead> | |
| <tbody> | |
| <tr> | |
| <td>CSV</td> | |
| <td>any delimiter pandas reads</td> | |
| </tr> | |
| <tr> | |
| <td>Excel (.xlsx, .xls)</td> | |
| <td>first sheet</td> | |
| </tr> | |
| <tr> | |
| <td>JSON table</td> | |
| <td>records</td> | |
| </tr> | |
| <tr> | |
| <td>Parquet</td> | |
| <td>needs the optional pyarrow</td> | |
| </tr> | |
| <tr> | |
| <td>CIF text in a column</td> | |
| <td>one structure per row</td> | |
| </tr> | |
| <tr> | |
| <td>CIF files (.cif, or a .zip of them)</td> | |
| <td>named <id>.cif</td> | |
| </tr> | |
| </tbody> | |
| </table> | |
| <h2 id="material-families">Material families<a class="headerlink" href="#material-families" title="Permanent link">¶</a></h2> | |
| <table> | |
| <thead> | |
| <tr> | |
| <th>family</th> | |
| <th>variants</th> | |
| <th>site groups</th> | |
| </tr> | |
| </thead> | |
| <tbody> | |
| <tr> | |
| <td><code>double_perovskite_a2bbx6</code> - Rock-salt ordered double perovskite A2BB'X6 (Fm-3m)</td> | |
| <td><code>halide</code>, <code>oxide</code></td> | |
| <td>A, B1, B2, X</td> | |
| </tr> | |
| <tr> | |
| <td><code>perovskite_abx3</code> - Cubic ABX3 perovskite (Pm-3m)</td> | |
| <td><code>oxide</code>, <code>halide</code>, <code>chalcogenide</code>, <code>nitride</code></td> | |
| <td>A, B, X</td> | |
| </tr> | |
| </tbody> | |
| </table> | |
| <p>Any other prototype family can be described in a <a href="../reference/families.html">family file</a>.</p> | |
| <h2 id="rules-hard-constraints">Rules (hard constraints)<a class="headerlink" href="#rules-hard-constraints" title="Permanent link">¶</a></h2> | |
| <ul> | |
| <li><code>bond_window</code> - Sensible {from}–{to} bonds</li> | |
| <li><code>charge_neutrality</code> - Charge balance</li> | |
| <li><code>min_distance</code> - No overlapping atoms</li> | |
| <li><code>octahedral_factor</code> - Octahedral factor</li> | |
| <li><code>property_window</code> - Predicted {property} window</li> | |
| <li><code>tolerance_factor</code> - Goldschmidt tolerance factor</li> | |
| </ul> | |
| <h2 id="search-terms-soft">Search terms (soft)<a class="headerlink" href="#search-terms-soft" 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="after-generation">After generation<a class="headerlink" href="#after-generation" title="Permanent link">¶</a></h2> | |
| <ul> | |
| <li><code>meidnet screen</code>: MACE-MP-0 relaxation, a formation-energy filter (ΔHf at most 0.10 eV/atom against the elements; not the energy above the convex hull) and the unique / novel counts (optional <code>pip install meidnet[stability]</code>). DFT and experiments are yours: the <a href="../benchmarks/index.html">benchmark evidence ladder</a> records them.</li> | |
| </ul> | |
| </article> | |
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