Download site/explore/datasets.html from Babu09/MEIDNet: direct link, hf CLI and curl.
- Browser
- Download file 43.4 kB
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https://huggingface.co/spaces/Babu09/MEIDNet/resolve/main/site/explore/datasets.html
- Command line
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hf download hf://spaces/Babu09/MEIDNet/site/explore/datasets.html
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curl -L -o datasets.html https://huggingface.co/spaces/Babu09/MEIDNet/resolve/main/site/explore/datasets.html
43.4 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="datasets">Datasets<a class="headerlink" href="#datasets" title="Permanent link">¶</a></h1> | |
| <p>Datasets used with MEIDNet and what has been done with each. Tasks, sizes and properties differ from one dataset to | |
| the next, so results are compared within a dataset only (see <a href="../benchmarks/index.html">Benchmarks</a>).</p> | |
| <table> | |
| <thead> | |
| <tr> | |
| <th>dataset</th> | |
| <th>structures</th> | |
| <th>properties used</th> | |
| <th>size</th> | |
| <th>available here</th> | |
| </tr> | |
| </thead> | |
| <tbody> | |
| <tr> | |
| <td><a href="#perov-5">Perov-5</a></td> | |
| <td>cubic ABX₃ perovskites, 5 atoms per cell</td> | |
| <td>direct band gap, formation enthalpy</td> | |
| <td>18,928</td> | |
| <td>pretrained model, configuration, tutorial, benchmark results</td> | |
| </tr> | |
| <tr> | |
| <td><a href="#mp-20">MP-20</a></td> | |
| <td>Materials Project, up to 20 atoms</td> | |
| <td>none aligned in the paper</td> | |
| <td>about 45,000</td> | |
| <td>structure-representation results in the paper</td> | |
| </tr> | |
| <tr> | |
| <td><a href="#carbon-24">Carbon-24</a></td> | |
| <td>carbon allotropes, up to 24 atoms</td> | |
| <td>none aligned in the paper</td> | |
| <td>about 10,000</td> | |
| <td>structure-representation results in the paper</td> | |
| </tr> | |
| <tr> | |
| <td><a href="../examples/double-perovskite.html">Double perovskites A₂BB′X₆</a></td> | |
| <td>a family file, no dataset</td> | |
| <td>none</td> | |
| <td>10,800 compositions (halide variant)</td> | |
| <td>design space and rules</td> | |
| </tr> | |
| <tr> | |
| <td><a href="#your-dataset">Your dataset</a></td> | |
| <td>one material family</td> | |
| <td>any scalar columns</td> | |
| <td>any</td> | |
| <td>upload in the Studio, or the command line</td> | |
| </tr> | |
| </tbody> | |
| </table> | |
| <p>New to multimodal data? <a href="../learn/index.html">Learn multimodality</a> explains what a modality is, and | |
| <a href="databases.html">Databases by application</a> lists 31 computed and experimental sources.</p> | |
| <div class="grid cards"> | |
| <ul> | |
| <li> | |
| <p id="perov-5"><strong>Perov-5</strong> — <em>multimodal benchmark</em></p> | |
| <hr /> | |
| <p><strong>18,928 cubic ABX₃ perovskites</strong> (CDVAE split: 11,356 train / 3,787 validation / 3,785 test), each with a | |
| relaxed structure, formation enthalpy (<code>heat_all</code>, eV/atom) and direct band gap (<code>dir_gap</code>, eV).</p> | |
| <p><strong>Modalities used in MEIDNet:</strong> crystal structure · electronic property (band gap) · thermodynamic property | |
| (formation enthalpy).</p> | |
| <p><strong>What the paper does with it:</strong> multimodal alignment of the structure and property encoders, property | |
| reconstruction, and the inverse-design demonstration (candidates generated from property targets, screened | |
| with MACE and validated by DFT).</p> | |
| <p><strong>In this repository:</strong> <code>meidnet download-data</code> fetches it; the published checkpoint | |
| <code>checkpoints/dual_autoencoder_clip_earlyfusion_propertyaware_2k.pth</code> was trained on it; it is the data behind | |
| the <a href="https://babu09-meidnet.hf.space/studio/">live Studio</a>.</p> | |
| <p><strong>Suitable tasks:</strong> inverse design from a band gap and a stability target · property prediction from the | |
| structure · structure–property retrieval · measuring how well two modalities align.</p> | |
| <p><strong>Available here:</strong> pretrained model · configuration (<code>examples/perov5/meidnet.yaml</code>) · | |
| tutorial (<a href="../examples/perov5.html">the paper's experiment</a>, <a href="../start/colab.html">Colab</a>) · benchmark results.</p> | |
| <p><a class="md-button md-button--primary" href="https://babu09-meidnet.hf.space/studio/">Open in the Studio</a></p> | |
| <p><a href="../benchmarks/perov5.html">Benchmark results</a> · <a href="../examples/perov5.html">The paper's experiment</a> · | |
| <a href="https://github.com/txie-93/cdvae/tree/main/data/perov_5">Dataset source (CDVAE)</a> · | |
| Castelli <em>et al.</em> 2012, Xie <em>et al.</em> 2022</p> | |
| </li> | |
| <li> | |
| <p id="mp-20"><strong>MP-20</strong> — <em>published: structure-representation generalization</em></p> | |
| <hr /> | |
| <p><strong>~45,000 structures</strong> from the Materials Project with at most 20 atoms per cell (CDVAE split).</p> | |
| <p><strong>Published MEIDNet use:</strong> generalization of the crystal encoder / decoder beyond perovskites (structure | |
| representation and reconstruction). It is not a multimodal benchmark in the paper: no property modality was | |
| aligned on it, and no MP-20 checkpoint is shipped here.</p> | |
| <p><a href="../benchmarks/mp20.html">Benchmark results</a> · <a href="https://github.com/txie-93/cdvae/tree/main/data/mp_20">Dataset source (CDVAE)</a></p> | |
| </li> | |
| <li> | |
| <p id="carbon-24"><strong>Carbon-24</strong> — <em>published: structure-representation generalization</em></p> | |
| <hr /> | |
| <p><strong>~10,000 carbon structures</strong> with up to 24 atoms per cell (CDVAE split).</p> | |
| <p><strong>Published MEIDNet use:</strong> the same structure-representation test as MP-20. Not a multimodal benchmark; no | |
| Carbon-24 checkpoint is shipped here.</p> | |
| <p><a href="../benchmarks/carbon24.html">Benchmark results</a> · <a href="https://github.com/txie-93/cdvae/tree/main/data/carbon_24">Dataset source (CDVAE)</a></p> | |
| </li> | |
| </ul> | |
| </div> | |
| <h2 id="your-dataset">Your dataset<a class="headerlink" href="#your-dataset" title="Permanent link">¶</a></h2> | |
| <p><a class="md-button md-button--primary" href="https://babu09-meidnet.hf.space/studio/?panel=data">Use your dataset in the Studio</a></p> | |
| <p>Any table with an id, one or more scalar property columns and a crystal structure per row (CIF text in a column | |
| or one <code>.cif</code> file per id) can be used directly: upload it in the <a href="https://babu09-meidnet.hf.space/studio/">Studio</a> | |
| or run <code>meidnet init</code> → <code>check</code> → <code>train</code> → <code>generate</code> (<a href="../use/your-data.html">bring your own dataset</a>). | |
| The structures must belong to one <a href="../reference/families.html">material family</a> (prototype + site groups), which is | |
| what the rules and the search need.</p> | |
| <h2 id="next-datasets">Next datasets<a class="headerlink" href="#next-datasets" title="Permanent link">¶</a></h2> | |
| <p>Battery conductors, MOFs, 2D materials and spinels are natural next families. Results on any of them can be | |
| <a href="../community/contribute.html">contributed</a>, and a dataset becomes a benchmark once its protocol is defined | |
| (<a href="../community/contribute.html#add-a-dataset">add a dataset</a>).</p> | |
| </article> | |
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