Download site/explore/databases.html from Babu09/MEIDNet: direct link, hf CLI and curl.
- Browser
- Download file 87.5 kB
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https://huggingface.co/spaces/Babu09/MEIDNet/resolve/main/site/explore/databases.html
- Command line
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hf download hf://spaces/Babu09/MEIDNet/site/explore/databases.html
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curl -L -o databases.html https://huggingface.co/spaces/Babu09/MEIDNet/resolve/main/site/explore/databases.html
87.5 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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| <link rel="prev" href="datasets.html"> | |
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| <title>Databases by application - MEIDNet Prism</title> | |
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| Learn | |
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| Batteries and ionic conductors | |
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| <h1 id="databases-by-application">Databases by application<a class="headerlink" href="#databases-by-application" title="Permanent link">¶</a></h1> | |
| <p>Where to find training data and realistic targets: <strong>computed</strong> (DFT) databases give structures with properties, <strong>experimental</strong> databases give measured values and refined structures. MEIDNet needs, per material, one crystal structure plus one or more scalar properties (<a href="../start/what-data.html">what data do I need?</a>); the last column says how far each source is from that.</p> | |
| <p>Pick an application:</p> | |
| <ul> | |
| <li><a href="#solar-cells-and-photovoltaics">Solar cells and photovoltaics</a></li> | |
| <li><a href="#semiconductor-physics">Semiconductor physics</a></li> | |
| <li><a href="#batteries-and-ionic-conductors">Batteries and ionic conductors</a></li> | |
| <li><a href="#thermoelectrics">Thermoelectrics</a></li> | |
| <li><a href="#catalysis-and-surfaces">Catalysis and surfaces</a></li> | |
| <li><a href="#magnetism-and-superconductivity">Magnetism and superconductivity</a></li> | |
| <li><a href="#mechanical-dielectric-and-piezoelectric">Mechanical, dielectric and piezoelectric</a></li> | |
| <li><a href="#2d-materials">2D materials</a></li> | |
| <li><a href="#porous-materials-and-mofs">Porous materials and MOFs</a></li> | |
| <li><a href="#generative-model-benchmarks">Generative-model benchmarks</a></li> | |
| <li><a href="#all-databases">All databases</a></li> | |
| </ul> | |
| <h2 id="solar-cells-and-photovoltaics">Solar cells and photovoltaics<a class="headerlink" href="#solar-cells-and-photovoltaics" title="Permanent link">¶</a></h2> | |
| <p><strong>What to look for:</strong> band gap in the 1.1-1.8 eV window (single junction) or 1.6-2.0 eV (tandem top cell), direct gap, strong absorption, formation energy / hull distance, defect tolerance, device records for the experimental side</p> | |
| <p><strong>As MEIDNet targets:</strong> dir_gap or any gap column + heat_all / e_above_hull; family = perovskite_abx3 (halide, oxide, chalcogenide), or your own prototype</p> | |
| <table> | |
| <thead> | |
| <tr> | |
| <th>database</th> | |
| <th>kind</th> | |
| <th>size</th> | |
| <th>features</th> | |
| <th>use with MEIDNet</th> | |
| </tr> | |
| </thead> | |
| <tbody> | |
| <tr> | |
| <td><a href="https://materialsproject.org">Materials Project</a></td> | |
| <td>computed</td> | |
| <td>about 150,000 inorganic compounds</td> | |
| <td>relaxed structures, formation energy, energy above hull, PBE/r2SCAN band gaps, magnetic ordering, elastic / dielectric / piezoelectric tensors, phonons for a subset, X-ray absorption, battery (intercalation) electrodes</td> | |
| <td>ready: export CIFs + a property table with the API; one prototype family per table</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://oqmd.org">OQMD</a></td> | |
| <td>computed</td> | |
| <td>more than 1,000,000 structures</td> | |
| <td>formation energy, stability (hull), band gap (PBE), many hypothetical prototypes (Heusler, perovskite, ...)</td> | |
| <td>ready: prototype-decorated entries are exactly what a MEIDNet family describes</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://jarvis.nist.gov/jarvisdft">JARVIS-DFT (NIST)</a></td> | |
| <td>computed</td> | |
| <td>about 80,000 3D and 1,000 2D materials</td> | |
| <td>OptB88vdW and TBmBJ band gaps, effective masses, dielectric functions, solar-cell efficiency (SLME), elastic tensors, piezoelectric and thermoelectric (BoltzTraP) properties, exfoliation energies, superconducting Tc (electron-phonon) for a subset</td> | |
| <td>ready; the richest single source of scalar targets per structure</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://nomad-lab.eu">NOMAD</a></td> | |
| <td>computed</td> | |
| <td>more than 10,000,000 calculations</td> | |
| <td>raw and normalised DFT outputs from many codes; band structures, DOS, energies; FAIR provenance</td> | |
| <td>needs curation: pick one code and functional before building a table</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://cmr.fysik.dtu.dk/c2db/c2db.html">C2DB</a></td> | |
| <td>computed</td> | |
| <td>about 4,000 monolayers</td> | |
| <td>stability (dynamic and thermodynamic), PBE / HSE / GW gaps, magnetic state, optical absorption, piezoelectric and Raman data for monolayers</td> | |
| <td>ready for a 2D prototype family</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://cmr.fysik.dtu.dk/cubic_perovskites/cubic_perovskites.html">Cubic perovskites (CMR, Castelli et al.)</a></td> | |
| <td>computed</td> | |
| <td>about 19,000 ABX3 compositions</td> | |
| <td>formation (heat of formation) energies and direct / indirect gaps (GLLB-SC) for cubic ABX3 with O, N, S, F anions and their mixtures - the source of Perov-5</td> | |
| <td>the published MEIDNet benchmark (Perov-5 split): meidnet download-data</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://hackingmaterials.lbl.gov/matminer/dataset_summary.html">matminer datasets</a></td> | |
| <td>computed + experimental</td> | |
| <td>about 50 curated tables</td> | |
| <td>one-line loaders for experimental band gaps (Zhuo 2018, 6,354 compounds; matbench_expt_gap 4,604), experimental formation enthalpies (Kim 2017), UCSB thermoelectrics, elastic tensors, dielectric constants, piezoelectric tensors, phonon data, superhard materials, HOIP perovskites</td> | |
| <td>experimental tables are composition-only: join with a structure source (COD, Materials Project) to train; use them directly as realistic targets</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://www.crystallography.net/cod/">Crystallography Open Database (COD)</a></td> | |
| <td>experimental</td> | |
| <td>more than 500,000 crystal structures</td> | |
| <td>experimentally determined structures (organic and inorganic) as CIFs with references; no properties</td> | |
| <td>structures: join with a property table to train; the natural source of experimental prototypes for family files</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://icsd.products.fiz-karlsruhe.de">ICSD</a></td> | |
| <td>experimental</td> | |
| <td>about 300,000 inorganic structures</td> | |
| <td>the reference collection of experimentally determined inorganic structures; the ground truth most DFT databases start from</td> | |
| <td>structures: licence forbids redistribution, train locally</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://www.perovskitedatabase.com">Perovskite Database Project</a></td> | |
| <td>experimental</td> | |
| <td>more than 42,000 solar-cell devices</td> | |
| <td>device-level records: composition, architecture, efficiency, Voc, Jsc, FF, stability, processing conditions, from the literature</td> | |
| <td>no crystal structures per record: use it to choose realistic gap / composition targets and to check candidates against what has been made</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://www.nature.com/articles/sdata201757">Hybrid organic-inorganic perovskites (Kim et al. 2017)</a></td> | |
| <td>computed</td> | |
| <td>1,346 HOIPs</td> | |
| <td>DFT structures, band gaps and dielectric constants of ABX3 hybrid perovskites</td> | |
| <td>ready, but organic A-site cations need a family file with molecular site groups (not shipped)</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://pubs.acs.org/doi/10.1021/acs.jpclett.8b00124">Experimental band gaps (Zhuo et al. 2018)</a></td> | |
| <td>experimental</td> | |
| <td>6,354 compounds</td> | |
| <td>measured band gaps by composition, with the matbench_expt_gap subset as a standard task</td> | |
| <td>targets and validation of predicted gaps; no structures</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://materialsdatafacility.org">Materials Data Facility</a></td> | |
| <td>computed + experimental</td> | |
| <td>hundreds of datasets</td> | |
| <td>a registry of published materials datasets, experimental and computed, with DOIs</td> | |
| <td>a place to find and to publish tables</td> | |
| </tr> | |
| </tbody> | |
| </table> | |
| <h2 id="semiconductor-physics">Semiconductor physics<a class="headerlink" href="#semiconductor-physics" title="Permanent link">¶</a></h2> | |
| <p><strong>What to look for:</strong> band gaps at several levels of theory (PBE, HSE, mBJ) and experimental, effective masses, dielectric constants, carrier mobility proxies, band edges, phonons</p> | |
| <p><strong>As MEIDNet targets:</strong> gap, effective mass or dielectric constant as scalar targets; keep the level of theory consistent inside one table</p> | |
| <table> | |
| <thead> | |
| <tr> | |
| <th>database</th> | |
| <th>kind</th> | |
| <th>size</th> | |
| <th>features</th> | |
| <th>use with MEIDNet</th> | |
| </tr> | |
| </thead> | |
| <tbody> | |
| <tr> | |
| <td><a href="https://materialsproject.org">Materials Project</a></td> | |
| <td>computed</td> | |
| <td>about 150,000 inorganic compounds</td> | |
| <td>relaxed structures, formation energy, energy above hull, PBE/r2SCAN band gaps, magnetic ordering, elastic / dielectric / piezoelectric tensors, phonons for a subset, X-ray absorption, battery (intercalation) electrodes</td> | |
| <td>ready: export CIFs + a property table with the API; one prototype family per table</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://oqmd.org">OQMD</a></td> | |
| <td>computed</td> | |
| <td>more than 1,000,000 structures</td> | |
| <td>formation energy, stability (hull), band gap (PBE), many hypothetical prototypes (Heusler, perovskite, ...)</td> | |
| <td>ready: prototype-decorated entries are exactly what a MEIDNet family describes</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://aflowlib.org">AFLOW</a></td> | |
| <td>computed</td> | |
| <td>more than 3,500,000 entries</td> | |
| <td>formation enthalpy, band gaps, elastic and thermal properties (AGL), Debye temperature, magnetic moments, prototype encyclopedia</td> | |
| <td>ready; the AFLOW prototype library is a good source of family files</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://jarvis.nist.gov/jarvisdft">JARVIS-DFT (NIST)</a></td> | |
| <td>computed</td> | |
| <td>about 80,000 3D and 1,000 2D materials</td> | |
| <td>OptB88vdW and TBmBJ band gaps, effective masses, dielectric functions, solar-cell efficiency (SLME), elastic tensors, piezoelectric and thermoelectric (BoltzTraP) properties, exfoliation energies, superconducting Tc (electron-phonon) for a subset</td> | |
| <td>ready; the richest single source of scalar targets per structure</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://alexandria.icams.rub.de">Alexandria</a></td> | |
| <td>computed</td> | |
| <td>about 4,500,000 PBE and 400,000 PBEsol / SCAN structures</td> | |
| <td>formation energy, hull distance, band gap, magnetic moment, for a very large set of hypothetical compounds (1D, 2D, 3D)</td> | |
| <td>ready; the usual pre-training set of generative models (MatterGen's Alex-MP-20 split)</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://nomad-lab.eu">NOMAD</a></td> | |
| <td>computed</td> | |
| <td>more than 10,000,000 calculations</td> | |
| <td>raw and normalised DFT outputs from many codes; band structures, DOS, energies; FAIR provenance</td> | |
| <td>needs curation: pick one code and functional before building a table</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://www.materialscloud.org">Materials Cloud</a></td> | |
| <td>computed</td> | |
| <td>curated archives (MC3D, MC2D, phonons, ...)</td> | |
| <td>MC3D relaxed structures, MC2D exfoliable monolayers, phonon database, Sssp pseudopotential sets, workflow provenance (AiiDA)</td> | |
| <td>ready for MC3D / MC2D tables</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://cmr.fysik.dtu.dk/c2db/c2db.html">C2DB</a></td> | |
| <td>computed</td> | |
| <td>about 4,000 monolayers</td> | |
| <td>stability (dynamic and thermodynamic), PBE / HSE / GW gaps, magnetic state, optical absorption, piezoelectric and Raman data for monolayers</td> | |
| <td>ready for a 2D prototype family</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://cmr.fysik.dtu.dk/cubic_perovskites/cubic_perovskites.html">Cubic perovskites (CMR, Castelli et al.)</a></td> | |
| <td>computed</td> | |
| <td>about 19,000 ABX3 compositions</td> | |
| <td>formation (heat of formation) energies and direct / indirect gaps (GLLB-SC) for cubic ABX3 with O, N, S, F anions and their mixtures - the source of Perov-5</td> | |
| <td>the published MEIDNet benchmark (Perov-5 split): meidnet download-data</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://matbench.materialsproject.org">Matbench</a></td> | |
| <td>computed</td> | |
| <td>13 tasks</td> | |
| <td>standardised property-prediction tasks (band gap, formation energy, moduli, dielectric constant, ...) with fixed cross-validation folds</td> | |
| <td>use the structure-based tasks as property tables</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://hackingmaterials.lbl.gov/matminer/dataset_summary.html">matminer datasets</a></td> | |
| <td>computed + experimental</td> | |
| <td>about 50 curated tables</td> | |
| <td>one-line loaders for experimental band gaps (Zhuo 2018, 6,354 compounds; matbench_expt_gap 4,604), experimental formation enthalpies (Kim 2017), UCSB thermoelectrics, elastic tensors, dielectric constants, piezoelectric tensors, phonon data, superhard materials, HOIP perovskites</td> | |
| <td>experimental tables are composition-only: join with a structure source (COD, Materials Project) to train; use them directly as realistic targets</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://www.crystallography.net/cod/">Crystallography Open Database (COD)</a></td> | |
| <td>experimental</td> | |
| <td>more than 500,000 crystal structures</td> | |
| <td>experimentally determined structures (organic and inorganic) as CIFs with references; no properties</td> | |
| <td>structures: join with a property table to train; the natural source of experimental prototypes for family files</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://icsd.products.fiz-karlsruhe.de">ICSD</a></td> | |
| <td>experimental</td> | |
| <td>about 300,000 inorganic structures</td> | |
| <td>the reference collection of experimentally determined inorganic structures; the ground truth most DFT databases start from</td> | |
| <td>structures: licence forbids redistribution, train locally</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://www.nature.com/articles/sdata201757">Hybrid organic-inorganic perovskites (Kim et al. 2017)</a></td> | |
| <td>computed</td> | |
| <td>1,346 HOIPs</td> | |
| <td>DFT structures, band gaps and dielectric constants of ABX3 hybrid perovskites</td> | |
| <td>ready, but organic A-site cations need a family file with molecular site groups (not shipped)</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://pubs.acs.org/doi/10.1021/acs.jpclett.8b00124">Experimental band gaps (Zhuo et al. 2018)</a></td> | |
| <td>experimental</td> | |
| <td>6,354 compounds</td> | |
| <td>measured band gaps by composition, with the matbench_expt_gap subset as a standard task</td> | |
| <td>targets and validation of predicted gaps; no structures</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://github.com/Andrew-S-Rosen/QMOF">QMOF</a></td> | |
| <td>computed</td> | |
| <td>about 20,000 MOFs</td> | |
| <td>DFT-optimised MOF structures with band gaps and charges</td> | |
| <td>beyond today's cell-size limit; targets and descriptors</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://materialsdatafacility.org">Materials Data Facility</a></td> | |
| <td>computed + experimental</td> | |
| <td>hundreds of datasets</td> | |
| <td>a registry of published materials datasets, experimental and computed, with DOIs</td> | |
| <td>a place to find and to publish tables</td> | |
| </tr> | |
| </tbody> | |
| </table> | |
| <h2 id="batteries-and-ionic-conductors">Batteries and ionic conductors<a class="headerlink" href="#batteries-and-ionic-conductors" title="Permanent link">¶</a></h2> | |
| <p><strong>What to look for:</strong> ionic conductivity, migration barriers, voltage, stability window, volume change, hull distance</p> | |
| <p><strong>As MEIDNet targets:</strong> formation energy + conductivity (log scale) as targets; families with a mobile-ion site group</p> | |
| <table> | |
| <thead> | |
| <tr> | |
| <th>database</th> | |
| <th>kind</th> | |
| <th>size</th> | |
| <th>features</th> | |
| <th>use with MEIDNet</th> | |
| </tr> | |
| </thead> | |
| <tbody> | |
| <tr> | |
| <td><a href="https://materialsproject.org">Materials Project</a></td> | |
| <td>computed</td> | |
| <td>about 150,000 inorganic compounds</td> | |
| <td>relaxed structures, formation energy, energy above hull, PBE/r2SCAN band gaps, magnetic ordering, elastic / dielectric / piezoelectric tensors, phonons for a subset, X-ray absorption, battery (intercalation) electrodes</td> | |
| <td>ready: export CIFs + a property table with the API; one prototype family per table</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://www.crystallography.net/cod/">Crystallography Open Database (COD)</a></td> | |
| <td>experimental</td> | |
| <td>more than 500,000 crystal structures</td> | |
| <td>experimentally determined structures (organic and inorganic) as CIFs with references; no properties</td> | |
| <td>structures: join with a property table to train; the natural source of experimental prototypes for family files</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://icsd.products.fiz-karlsruhe.de">ICSD</a></td> | |
| <td>experimental</td> | |
| <td>about 300,000 inorganic structures</td> | |
| <td>the reference collection of experimentally determined inorganic structures; the ground truth most DFT databases start from</td> | |
| <td>structures: licence forbids redistribution, train locally</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://pcwww.liv.ac.uk/~msd30/lmds/LiIonDatabase.html">Liverpool Ionic Conductivity Database (LiIonDB)</a></td> | |
| <td>experimental</td> | |
| <td>about 800 measurements</td> | |
| <td>experimental Li-ion conductivities with temperature and the reported phase, from the literature</td> | |
| <td>targets (log conductivity); join with COD / Materials Project structures</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://next-gen.materialsproject.org/batteries">Materials Project battery explorer</a></td> | |
| <td>computed</td> | |
| <td>about 4,000 intercalation electrodes</td> | |
| <td>average voltage, capacity, volume change and stability of intercalation electrodes computed from the MP structures</td> | |
| <td>ready: voltage and capacity as targets on the host-structure family</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://materialsdatafacility.org">Materials Data Facility</a></td> | |
| <td>computed + experimental</td> | |
| <td>hundreds of datasets</td> | |
| <td>a registry of published materials datasets, experimental and computed, with DOIs</td> | |
| <td>a place to find and to publish tables</td> | |
| </tr> | |
| </tbody> | |
| </table> | |
| <h2 id="thermoelectrics">Thermoelectrics<a class="headerlink" href="#thermoelectrics" title="Permanent link">¶</a></h2> | |
| <p><strong>What to look for:</strong> Seebeck coefficient, electrical and thermal conductivity, zT, carrier concentration and temperature; experimental data is temperature-resolved</p> | |
| <p><strong>As MEIDNet targets:</strong> zT or Seebeck at a fixed temperature as a scalar target</p> | |
| <table> | |
| <thead> | |
| <tr> | |
| <th>database</th> | |
| <th>kind</th> | |
| <th>size</th> | |
| <th>features</th> | |
| <th>use with MEIDNet</th> | |
| </tr> | |
| </thead> | |
| <tbody> | |
| <tr> | |
| <td><a href="https://aflowlib.org">AFLOW</a></td> | |
| <td>computed</td> | |
| <td>more than 3,500,000 entries</td> | |
| <td>formation enthalpy, band gaps, elastic and thermal properties (AGL), Debye temperature, magnetic moments, prototype encyclopedia</td> | |
| <td>ready; the AFLOW prototype library is a good source of family files</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://jarvis.nist.gov/jarvisdft">JARVIS-DFT (NIST)</a></td> | |
| <td>computed</td> | |
| <td>about 80,000 3D and 1,000 2D materials</td> | |
| <td>OptB88vdW and TBmBJ band gaps, effective masses, dielectric functions, solar-cell efficiency (SLME), elastic tensors, piezoelectric and thermoelectric (BoltzTraP) properties, exfoliation energies, superconducting Tc (electron-phonon) for a subset</td> | |
| <td>ready; the richest single source of scalar targets per structure</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://hackingmaterials.lbl.gov/matminer/dataset_summary.html">matminer datasets</a></td> | |
| <td>computed + experimental</td> | |
| <td>about 50 curated tables</td> | |
| <td>one-line loaders for experimental band gaps (Zhuo 2018, 6,354 compounds; matbench_expt_gap 4,604), experimental formation enthalpies (Kim 2017), UCSB thermoelectrics, elastic tensors, dielectric constants, piezoelectric tensors, phonon data, superhard materials, HOIP perovskites</td> | |
| <td>experimental tables are composition-only: join with a structure source (COD, Materials Project) to train; use them directly as realistic targets</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://citrine.io/ucsb-te/">UCSB thermoelectrics (Gaultois et al.)</a></td> | |
| <td>experimental</td> | |
| <td>about 1,100 compounds</td> | |
| <td>experimental Seebeck, resistivity, thermal conductivity, zT at a given temperature</td> | |
| <td>targets; join with structures</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://www.starrydata2.org">Starrydata</a></td> | |
| <td>experimental</td> | |
| <td>tens of thousands of digitised curves</td> | |
| <td>temperature-dependent thermoelectric and other property curves digitised from papers</td> | |
| <td>targets at a chosen temperature</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://materialsdatafacility.org">Materials Data Facility</a></td> | |
| <td>computed + experimental</td> | |
| <td>hundreds of datasets</td> | |
| <td>a registry of published materials datasets, experimental and computed, with DOIs</td> | |
| <td>a place to find and to publish tables</td> | |
| </tr> | |
| </tbody> | |
| </table> | |
| <h2 id="catalysis-and-surfaces">Catalysis and surfaces<a class="headerlink" href="#catalysis-and-surfaces" title="Permanent link">¶</a></h2> | |
| <p><strong>What to look for:</strong> adsorption energies, reaction barriers, surface energies, work functions</p> | |
| <p><strong>As MEIDNet targets:</strong> bulk descriptors (formation energy, d-band proxies) only - MEIDNet works on bulk prototypes, not slabs</p> | |
| <table> | |
| <thead> | |
| <tr> | |
| <th>database</th> | |
| <th>kind</th> | |
| <th>size</th> | |
| <th>features</th> | |
| <th>use with MEIDNet</th> | |
| </tr> | |
| </thead> | |
| <tbody> | |
| <tr> | |
| <td><a href="https://materialsproject.org">Materials Project</a></td> | |
| <td>computed</td> | |
| <td>about 150,000 inorganic compounds</td> | |
| <td>relaxed structures, formation energy, energy above hull, PBE/r2SCAN band gaps, magnetic ordering, elastic / dielectric / piezoelectric tensors, phonons for a subset, X-ray absorption, battery (intercalation) electrodes</td> | |
| <td>ready: export CIFs + a property table with the API; one prototype family per table</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://nomad-lab.eu">NOMAD</a></td> | |
| <td>computed</td> | |
| <td>more than 10,000,000 calculations</td> | |
| <td>raw and normalised DFT outputs from many codes; band structures, DOS, energies; FAIR provenance</td> | |
| <td>needs curation: pick one code and functional before building a table</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://opencatalystproject.org">Open Catalyst (OC20 / OC22)</a></td> | |
| <td>computed</td> | |
| <td>more than 1,300,000 relaxations</td> | |
| <td>adsorbate-surface relaxations with energies and forces; the standard catalysis ML benchmark</td> | |
| <td>surfaces are out of MEIDNet's scope; use the bulk subsets as structure sources</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://www.catalysis-hub.org">Catalysis-Hub</a></td> | |
| <td>computed</td> | |
| <td>more than 100,000 reaction energies</td> | |
| <td>adsorption and reaction energies on surfaces with the DFT settings used</td> | |
| <td>descriptors only</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://materialsdatafacility.org">Materials Data Facility</a></td> | |
| <td>computed + experimental</td> | |
| <td>hundreds of datasets</td> | |
| <td>a registry of published materials datasets, experimental and computed, with DOIs</td> | |
| <td>a place to find and to publish tables</td> | |
| </tr> | |
| </tbody> | |
| </table> | |
| <h2 id="magnetism-and-superconductivity">Magnetism and superconductivity<a class="headerlink" href="#magnetism-and-superconductivity" title="Permanent link">¶</a></h2> | |
| <p><strong>What to look for:</strong> magnetic moment and ordering, Curie / Neel temperature, superconducting Tc with the structure it belongs to</p> | |
| <p><strong>As MEIDNet targets:</strong> total magnetization per formula unit, Tc (log scale) as scalar targets</p> | |
| <table> | |
| <thead> | |
| <tr> | |
| <th>database</th> | |
| <th>kind</th> | |
| <th>size</th> | |
| <th>features</th> | |
| <th>use with MEIDNet</th> | |
| </tr> | |
| </thead> | |
| <tbody> | |
| <tr> | |
| <td><a href="https://materialsproject.org">Materials Project</a></td> | |
| <td>computed</td> | |
| <td>about 150,000 inorganic compounds</td> | |
| <td>relaxed structures, formation energy, energy above hull, PBE/r2SCAN band gaps, magnetic ordering, elastic / dielectric / piezoelectric tensors, phonons for a subset, X-ray absorption, battery (intercalation) electrodes</td> | |
| <td>ready: export CIFs + a property table with the API; one prototype family per table</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://oqmd.org">OQMD</a></td> | |
| <td>computed</td> | |
| <td>more than 1,000,000 structures</td> | |
| <td>formation energy, stability (hull), band gap (PBE), many hypothetical prototypes (Heusler, perovskite, ...)</td> | |
| <td>ready: prototype-decorated entries are exactly what a MEIDNet family describes</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://aflowlib.org">AFLOW</a></td> | |
| <td>computed</td> | |
| <td>more than 3,500,000 entries</td> | |
| <td>formation enthalpy, band gaps, elastic and thermal properties (AGL), Debye temperature, magnetic moments, prototype encyclopedia</td> | |
| <td>ready; the AFLOW prototype library is a good source of family files</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://jarvis.nist.gov/jarvisdft">JARVIS-DFT (NIST)</a></td> | |
| <td>computed</td> | |
| <td>about 80,000 3D and 1,000 2D materials</td> | |
| <td>OptB88vdW and TBmBJ band gaps, effective masses, dielectric functions, solar-cell efficiency (SLME), elastic tensors, piezoelectric and thermoelectric (BoltzTraP) properties, exfoliation energies, superconducting Tc (electron-phonon) for a subset</td> | |
| <td>ready; the richest single source of scalar targets per structure</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://alexandria.icams.rub.de">Alexandria</a></td> | |
| <td>computed</td> | |
| <td>about 4,500,000 PBE and 400,000 PBEsol / SCAN structures</td> | |
| <td>formation energy, hull distance, band gap, magnetic moment, for a very large set of hypothetical compounds (1D, 2D, 3D)</td> | |
| <td>ready; the usual pre-training set of generative models (MatterGen's Alex-MP-20 split)</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://www.crystallography.net/cod/">Crystallography Open Database (COD)</a></td> | |
| <td>experimental</td> | |
| <td>more than 500,000 crystal structures</td> | |
| <td>experimentally determined structures (organic and inorganic) as CIFs with references; no properties</td> | |
| <td>structures: join with a property table to train; the natural source of experimental prototypes for family files</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://icsd.products.fiz-karlsruhe.de">ICSD</a></td> | |
| <td>experimental</td> | |
| <td>about 300,000 inorganic structures</td> | |
| <td>the reference collection of experimentally determined inorganic structures; the ground truth most DFT databases start from</td> | |
| <td>structures: licence forbids redistribution, train locally</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://github.com/aimat-lab/3DSC">SuperCon (NIMS) and 3DSC</a></td> | |
| <td>experimental</td> | |
| <td>about 16,000 Tc entries; 3DSC links 5,700 to structures</td> | |
| <td>experimental superconducting critical temperatures; 3DSC matches them to ICSD / Materials Project structures</td> | |
| <td>3DSC is ready (structure + Tc); use log Tc as the target</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://www.cryst.ehu.es/magndata/">MAGNDATA (Bilbao)</a></td> | |
| <td>experimental</td> | |
| <td>about 2,000 magnetic structures</td> | |
| <td>experimentally determined commensurate and incommensurate magnetic structures</td> | |
| <td>structures with magnetic ordering; join with moments as targets</td> | |
| </tr> | |
| </tbody> | |
| </table> | |
| <h2 id="mechanical-dielectric-and-piezoelectric">Mechanical, dielectric and piezoelectric<a class="headerlink" href="#mechanical-dielectric-and-piezoelectric" title="Permanent link">¶</a></h2> | |
| <p><strong>What to look for:</strong> bulk and shear moduli, hardness, dielectric tensor, piezoelectric coefficients, phonon stability</p> | |
| <p><strong>As MEIDNet targets:</strong> bulk modulus, dielectric constant or a piezoelectric scalar as targets</p> | |
| <table> | |
| <thead> | |
| <tr> | |
| <th>database</th> | |
| <th>kind</th> | |
| <th>size</th> | |
| <th>features</th> | |
| <th>use with MEIDNet</th> | |
| </tr> | |
| </thead> | |
| <tbody> | |
| <tr> | |
| <td><a href="https://materialsproject.org">Materials Project</a></td> | |
| <td>computed</td> | |
| <td>about 150,000 inorganic compounds</td> | |
| <td>relaxed structures, formation energy, energy above hull, PBE/r2SCAN band gaps, magnetic ordering, elastic / dielectric / piezoelectric tensors, phonons for a subset, X-ray absorption, battery (intercalation) electrodes</td> | |
| <td>ready: export CIFs + a property table with the API; one prototype family per table</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://aflowlib.org">AFLOW</a></td> | |
| <td>computed</td> | |
| <td>more than 3,500,000 entries</td> | |
| <td>formation enthalpy, band gaps, elastic and thermal properties (AGL), Debye temperature, magnetic moments, prototype encyclopedia</td> | |
| <td>ready; the AFLOW prototype library is a good source of family files</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://jarvis.nist.gov/jarvisdft">JARVIS-DFT (NIST)</a></td> | |
| <td>computed</td> | |
| <td>about 80,000 3D and 1,000 2D materials</td> | |
| <td>OptB88vdW and TBmBJ band gaps, effective masses, dielectric functions, solar-cell efficiency (SLME), elastic tensors, piezoelectric and thermoelectric (BoltzTraP) properties, exfoliation energies, superconducting Tc (electron-phonon) for a subset</td> | |
| <td>ready; the richest single source of scalar targets per structure</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://www.materialscloud.org">Materials Cloud</a></td> | |
| <td>computed</td> | |
| <td>curated archives (MC3D, MC2D, phonons, ...)</td> | |
| <td>MC3D relaxed structures, MC2D exfoliable monolayers, phonon database, Sssp pseudopotential sets, workflow provenance (AiiDA)</td> | |
| <td>ready for MC3D / MC2D tables</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://matbench.materialsproject.org">Matbench</a></td> | |
| <td>computed</td> | |
| <td>13 tasks</td> | |
| <td>standardised property-prediction tasks (band gap, formation energy, moduli, dielectric constant, ...) with fixed cross-validation folds</td> | |
| <td>use the structure-based tasks as property tables</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://hackingmaterials.lbl.gov/matminer/dataset_summary.html">matminer datasets</a></td> | |
| <td>computed + experimental</td> | |
| <td>about 50 curated tables</td> | |
| <td>one-line loaders for experimental band gaps (Zhuo 2018, 6,354 compounds; matbench_expt_gap 4,604), experimental formation enthalpies (Kim 2017), UCSB thermoelectrics, elastic tensors, dielectric constants, piezoelectric tensors, phonon data, superhard materials, HOIP perovskites</td> | |
| <td>experimental tables are composition-only: join with a structure source (COD, Materials Project) to train; use them directly as realistic targets</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://www.crystallography.net/cod/">Crystallography Open Database (COD)</a></td> | |
| <td>experimental</td> | |
| <td>more than 500,000 crystal structures</td> | |
| <td>experimentally determined structures (organic and inorganic) as CIFs with references; no properties</td> | |
| <td>structures: join with a property table to train; the natural source of experimental prototypes for family files</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://icsd.products.fiz-karlsruhe.de">ICSD</a></td> | |
| <td>experimental</td> | |
| <td>about 300,000 inorganic structures</td> | |
| <td>the reference collection of experimentally determined inorganic structures; the ground truth most DFT databases start from</td> | |
| <td>structures: licence forbids redistribution, train locally</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://materialsdatafacility.org">Materials Data Facility</a></td> | |
| <td>computed + experimental</td> | |
| <td>hundreds of datasets</td> | |
| <td>a registry of published materials datasets, experimental and computed, with DOIs</td> | |
| <td>a place to find and to publish tables</td> | |
| </tr> | |
| </tbody> | |
| </table> | |
| <h2 id="2d-materials">2D materials<a class="headerlink" href="#2d-materials" title="Permanent link">¶</a></h2> | |
| <p><strong>What to look for:</strong> exfoliation energy, gap, magnetic state, dynamic stability of monolayers</p> | |
| <p><strong>As MEIDNet targets:</strong> a 2D prototype family (e.g. MXene or TMD) with gap and exfoliation energy as targets</p> | |
| <table> | |
| <thead> | |
| <tr> | |
| <th>database</th> | |
| <th>kind</th> | |
| <th>size</th> | |
| <th>features</th> | |
| <th>use with MEIDNet</th> | |
| </tr> | |
| </thead> | |
| <tbody> | |
| <tr> | |
| <td><a href="https://jarvis.nist.gov/jarvisdft">JARVIS-DFT (NIST)</a></td> | |
| <td>computed</td> | |
| <td>about 80,000 3D and 1,000 2D materials</td> | |
| <td>OptB88vdW and TBmBJ band gaps, effective masses, dielectric functions, solar-cell efficiency (SLME), elastic tensors, piezoelectric and thermoelectric (BoltzTraP) properties, exfoliation energies, superconducting Tc (electron-phonon) for a subset</td> | |
| <td>ready; the richest single source of scalar targets per structure</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://alexandria.icams.rub.de">Alexandria</a></td> | |
| <td>computed</td> | |
| <td>about 4,500,000 PBE and 400,000 PBEsol / SCAN structures</td> | |
| <td>formation energy, hull distance, band gap, magnetic moment, for a very large set of hypothetical compounds (1D, 2D, 3D)</td> | |
| <td>ready; the usual pre-training set of generative models (MatterGen's Alex-MP-20 split)</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://www.materialscloud.org">Materials Cloud</a></td> | |
| <td>computed</td> | |
| <td>curated archives (MC3D, MC2D, phonons, ...)</td> | |
| <td>MC3D relaxed structures, MC2D exfoliable monolayers, phonon database, Sssp pseudopotential sets, workflow provenance (AiiDA)</td> | |
| <td>ready for MC3D / MC2D tables</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://cmr.fysik.dtu.dk/c2db/c2db.html">C2DB</a></td> | |
| <td>computed</td> | |
| <td>about 4,000 monolayers</td> | |
| <td>stability (dynamic and thermodynamic), PBE / HSE / GW gaps, magnetic state, optical absorption, piezoelectric and Raman data for monolayers</td> | |
| <td>ready for a 2D prototype family</td> | |
| </tr> | |
| <tr> | |
| <td><a href="http://www.2dmatpedia.org">2DMatPedia</a></td> | |
| <td>computed</td> | |
| <td>about 6,000 monolayers</td> | |
| <td>exfoliation energy, band gap, magnetic moment of monolayers derived from bulk databases</td> | |
| <td>ready for a 2D prototype family</td> | |
| </tr> | |
| </tbody> | |
| </table> | |
| <h2 id="porous-materials-and-mofs">Porous materials and MOFs<a class="headerlink" href="#porous-materials-and-mofs" title="Permanent link">¶</a></h2> | |
| <p><strong>What to look for:</strong> pore geometry, gas uptake, band gap of the framework, stability</p> | |
| <p><strong>As MEIDNet targets:</strong> frameworks exceed MEIDNet's cell-size limit today (max_sites); use the property tables to set targets and the descriptors as inspiration</p> | |
| <table> | |
| <thead> | |
| <tr> | |
| <th>database</th> | |
| <th>kind</th> | |
| <th>size</th> | |
| <th>features</th> | |
| <th>use with MEIDNet</th> | |
| </tr> | |
| </thead> | |
| <tbody> | |
| <tr> | |
| <td><a href="https://www.crystallography.net/cod/">Crystallography Open Database (COD)</a></td> | |
| <td>experimental</td> | |
| <td>more than 500,000 crystal structures</td> | |
| <td>experimentally determined structures (organic and inorganic) as CIFs with references; no properties</td> | |
| <td>structures: join with a property table to train; the natural source of experimental prototypes for family files</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://www.ccdc.cam.ac.uk/solutions/software/csd/">Cambridge Structural Database (CSD)</a></td> | |
| <td>experimental</td> | |
| <td>more than 1,300,000 organic and metal-organic structures</td> | |
| <td>experimental molecular and MOF crystal structures</td> | |
| <td>beyond today's cell-size limit; descriptors only</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://github.com/Andrew-S-Rosen/QMOF">QMOF</a></td> | |
| <td>computed</td> | |
| <td>about 20,000 MOFs</td> | |
| <td>DFT-optimised MOF structures with band gaps and charges</td> | |
| <td>beyond today's cell-size limit; targets and descriptors</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://github.com/gregchung/gregchung.github.io/tree/master/CoRE-MOFs">CoRE MOF</a></td> | |
| <td>experimental</td> | |
| <td>about 14,000 experimental MOFs</td> | |
| <td>computation-ready experimental MOF structures with pore descriptors</td> | |
| <td>beyond today's cell-size limit</td> | |
| </tr> | |
| </tbody> | |
| </table> | |
| <h2 id="generative-model-benchmarks">Generative-model benchmarks<a class="headerlink" href="#generative-model-benchmarks" title="Permanent link">¶</a></h2> | |
| <p><strong>What to look for:</strong> fixed splits used by CDVAE, DiffCSP, MatterGen and MEIDNet; validity, uniqueness, novelty and stability metrics</p> | |
| <p><strong>As MEIDNet targets:</strong> the Perov-5 split is the published MEIDNet benchmark; MP-20 and Carbon-24 test structure representation</p> | |
| <table> | |
| <thead> | |
| <tr> | |
| <th>database</th> | |
| <th>kind</th> | |
| <th>size</th> | |
| <th>features</th> | |
| <th>use with MEIDNet</th> | |
| </tr> | |
| </thead> | |
| <tbody> | |
| <tr> | |
| <td><a href="https://oqmd.org">OQMD</a></td> | |
| <td>computed</td> | |
| <td>more than 1,000,000 structures</td> | |
| <td>formation energy, stability (hull), band gap (PBE), many hypothetical prototypes (Heusler, perovskite, ...)</td> | |
| <td>ready: prototype-decorated entries are exactly what a MEIDNet family describes</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://alexandria.icams.rub.de">Alexandria</a></td> | |
| <td>computed</td> | |
| <td>about 4,500,000 PBE and 400,000 PBEsol / SCAN structures</td> | |
| <td>formation energy, hull distance, band gap, magnetic moment, for a very large set of hypothetical compounds (1D, 2D, 3D)</td> | |
| <td>ready; the usual pre-training set of generative models (MatterGen's Alex-MP-20 split)</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://github.com/google-deepmind/materials_discovery">GNoME (DeepMind)</a></td> | |
| <td>computed</td> | |
| <td>about 380,000 stable crystals</td> | |
| <td>structures predicted stable with DFT energies and hull distances; no electronic properties</td> | |
| <td>structures only: join with a computed property before training</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://cmr.fysik.dtu.dk/cubic_perovskites/cubic_perovskites.html">Cubic perovskites (CMR, Castelli et al.)</a></td> | |
| <td>computed</td> | |
| <td>about 19,000 ABX3 compositions</td> | |
| <td>formation (heat of formation) energies and direct / indirect gaps (GLLB-SC) for cubic ABX3 with O, N, S, F anions and their mixtures - the source of Perov-5</td> | |
| <td>the published MEIDNet benchmark (Perov-5 split): meidnet download-data</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://github.com/txie-93/cdvae/tree/main/data">CDVAE splits (Perov-5, MP-20, Carbon-24)</a></td> | |
| <td>computed</td> | |
| <td>18,928 / 45,231 / 10,153 structures</td> | |
| <td>fixed train / val / test splits used by generative-model papers; Perov-5 carries formation energy and band gap, the others energies only</td> | |
| <td>ready: the format meidnet reads directly (id, cif, property columns)</td> | |
| </tr> | |
| </tbody> | |
| </table> | |
| <h2 id="all-databases">All databases<a class="headerlink" href="#all-databases" title="Permanent link">¶</a></h2> | |
| <table> | |
| <thead> | |
| <tr> | |
| <th>database</th> | |
| <th>kind</th> | |
| <th>access</th> | |
| <th>licence</th> | |
| <th>applications</th> | |
| </tr> | |
| </thead> | |
| <tbody> | |
| <tr> | |
| <td><a href="https://materialsproject.org">Materials Project</a></td> | |
| <td>computed</td> | |
| <td>web, mp-api (free key)</td> | |
| <td>CC BY 4.0</td> | |
| <td>Solar cells and photovoltaics, Semiconductor physics, Batteries and ionic conductors, Magnetism and superconductivity, Mechanical, dielectric and piezoelectric, Catalysis and surfaces</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://oqmd.org">OQMD</a></td> | |
| <td>computed</td> | |
| <td>web, REST API, full download</td> | |
| <td>open</td> | |
| <td>Solar cells and photovoltaics, Semiconductor physics, Magnetism and superconductivity, Generative-model benchmarks</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://aflowlib.org">AFLOW</a></td> | |
| <td>computed</td> | |
| <td>web, REST / AFLUX API</td> | |
| <td>open</td> | |
| <td>Semiconductor physics, Mechanical, dielectric and piezoelectric, Thermoelectrics, Magnetism and superconductivity</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://jarvis.nist.gov/jarvisdft">JARVIS-DFT (NIST)</a></td> | |
| <td>computed</td> | |
| <td>web, jarvis-tools (figshare downloads)</td> | |
| <td>open (NIST)</td> | |
| <td>Solar cells and photovoltaics, Semiconductor physics, Thermoelectrics, Mechanical, dielectric and piezoelectric, 2D materials, Magnetism and superconductivity</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://alexandria.icams.rub.de">Alexandria</a></td> | |
| <td>computed</td> | |
| <td>bulk download</td> | |
| <td>CC BY 4.0</td> | |
| <td>Generative-model benchmarks, Semiconductor physics, Magnetism and superconductivity, 2D materials</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://github.com/google-deepmind/materials_discovery">GNoME (DeepMind)</a></td> | |
| <td>computed</td> | |
| <td>download</td> | |
| <td>CC BY-NC 4.0</td> | |
| <td>Generative-model benchmarks</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://nomad-lab.eu">NOMAD</a></td> | |
| <td>computed</td> | |
| <td>web, API, raw calculation files</td> | |
| <td>CC BY 4.0</td> | |
| <td>Semiconductor physics, Solar cells and photovoltaics, Catalysis and surfaces</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://www.materialscloud.org">Materials Cloud</a></td> | |
| <td>computed</td> | |
| <td>web, archive downloads</td> | |
| <td>CC BY 4.0 (per archive)</td> | |
| <td>2D materials, Mechanical, dielectric and piezoelectric, Semiconductor physics</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://cmr.fysik.dtu.dk/c2db/c2db.html">C2DB</a></td> | |
| <td>computed</td> | |
| <td>web, ASE database download</td> | |
| <td>CC BY 4.0</td> | |
| <td>2D materials, Semiconductor physics, Solar cells and photovoltaics</td> | |
| </tr> | |
| <tr> | |
| <td><a href="http://www.2dmatpedia.org">2DMatPedia</a></td> | |
| <td>computed</td> | |
| <td>web, download</td> | |
| <td>open</td> | |
| <td>2D materials</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://cmr.fysik.dtu.dk/cubic_perovskites/cubic_perovskites.html">Cubic perovskites (CMR, Castelli et al.)</a></td> | |
| <td>computed</td> | |
| <td>web, ASE database download</td> | |
| <td>CC BY 4.0</td> | |
| <td>Solar cells and photovoltaics, Semiconductor physics, Generative-model benchmarks</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://github.com/txie-93/cdvae/tree/main/data">CDVAE splits (Perov-5, MP-20, Carbon-24)</a></td> | |
| <td>computed</td> | |
| <td>download (CSV with CIF column)</td> | |
| <td>MIT (repository)</td> | |
| <td>Generative-model benchmarks</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://matbench.materialsproject.org">Matbench</a></td> | |
| <td>computed</td> | |
| <td>web, matbench package</td> | |
| <td>open</td> | |
| <td>Semiconductor physics, Mechanical, dielectric and piezoelectric</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://hackingmaterials.lbl.gov/matminer/dataset_summary.html">matminer datasets</a></td> | |
| <td>computed + experimental</td> | |
| <td>matminer.datasets.load_dataset</td> | |
| <td>per dataset</td> | |
| <td>Semiconductor physics, Solar cells and photovoltaics, Thermoelectrics, Mechanical, dielectric and piezoelectric</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://www.crystallography.net/cod/">Crystallography Open Database (COD)</a></td> | |
| <td>experimental</td> | |
| <td>web, full download, REST</td> | |
| <td>public domain (CC0)</td> | |
| <td>Semiconductor physics, Solar cells and photovoltaics, Batteries and ionic conductors, Magnetism and superconductivity, Mechanical, dielectric and piezoelectric, Porous materials and MOFs</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://icsd.products.fiz-karlsruhe.de">ICSD</a></td> | |
| <td>experimental</td> | |
| <td>licence (most universities have it)</td> | |
| <td>commercial</td> | |
| <td>Semiconductor physics, Solar cells and photovoltaics, Batteries and ionic conductors, Magnetism and superconductivity, Mechanical, dielectric and piezoelectric</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://www.ccdc.cam.ac.uk/solutions/software/csd/">Cambridge Structural Database (CSD)</a></td> | |
| <td>experimental</td> | |
| <td>licence</td> | |
| <td>commercial (CSD-Community subset free)</td> | |
| <td>Porous materials and MOFs</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://www.perovskitedatabase.com">Perovskite Database Project</a></td> | |
| <td>experimental</td> | |
| <td>web, download</td> | |
| <td>CC BY 4.0</td> | |
| <td>Solar cells and photovoltaics</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://www.nature.com/articles/sdata201757">Hybrid organic-inorganic perovskites (Kim et al. 2017)</a></td> | |
| <td>computed</td> | |
| <td>download (Scientific Data), matminer</td> | |
| <td>CC BY 4.0</td> | |
| <td>Solar cells and photovoltaics, Semiconductor physics</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://pubs.acs.org/doi/10.1021/acs.jpclett.8b00124">Experimental band gaps (Zhuo et al. 2018)</a></td> | |
| <td>experimental</td> | |
| <td>paper SI, matminer expt_gap</td> | |
| <td>per paper</td> | |
| <td>Semiconductor physics, Solar cells and photovoltaics</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://pcwww.liv.ac.uk/~msd30/lmds/LiIonDatabase.html">Liverpool Ionic Conductivity Database (LiIonDB)</a></td> | |
| <td>experimental</td> | |
| <td>web, download</td> | |
| <td>open</td> | |
| <td>Batteries and ionic conductors</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://next-gen.materialsproject.org/batteries">Materials Project battery explorer</a></td> | |
| <td>computed</td> | |
| <td>web, mp-api</td> | |
| <td>CC BY 4.0</td> | |
| <td>Batteries and ionic conductors</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://citrine.io/ucsb-te/">UCSB thermoelectrics (Gaultois et al.)</a></td> | |
| <td>experimental</td> | |
| <td>matminer ucsb_thermoelectrics</td> | |
| <td>open</td> | |
| <td>Thermoelectrics</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://www.starrydata2.org">Starrydata</a></td> | |
| <td>experimental</td> | |
| <td>web, download</td> | |
| <td>open</td> | |
| <td>Thermoelectrics</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://opencatalystproject.org">Open Catalyst (OC20 / OC22)</a></td> | |
| <td>computed</td> | |
| <td>download, fairchem</td> | |
| <td>CC BY 4.0</td> | |
| <td>Catalysis and surfaces</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://www.catalysis-hub.org">Catalysis-Hub</a></td> | |
| <td>computed</td> | |
| <td>web, GraphQL API</td> | |
| <td>open</td> | |
| <td>Catalysis and surfaces</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://github.com/aimat-lab/3DSC">SuperCon (NIMS) and 3DSC</a></td> | |
| <td>experimental</td> | |
| <td>NIMS MDR, 3DSC on GitHub</td> | |
| <td>open (3DSC)</td> | |
| <td>Magnetism and superconductivity</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://www.cryst.ehu.es/magndata/">MAGNDATA (Bilbao)</a></td> | |
| <td>experimental</td> | |
| <td>web</td> | |
| <td>open</td> | |
| <td>Magnetism and superconductivity</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://github.com/Andrew-S-Rosen/QMOF">QMOF</a></td> | |
| <td>computed</td> | |
| <td>download (figshare)</td> | |
| <td>CC BY 4.0</td> | |
| <td>Porous materials and MOFs, Semiconductor physics</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://github.com/gregchung/gregchung.github.io/tree/master/CoRE-MOFs">CoRE MOF</a></td> | |
| <td>experimental</td> | |
| <td>download</td> | |
| <td>CC BY 4.0</td> | |
| <td>Porous materials and MOFs</td> | |
| </tr> | |
| <tr> | |
| <td><a href="https://materialsdatafacility.org">Materials Data Facility</a></td> | |
| <td>computed + experimental</td> | |
| <td>web, API</td> | |
| <td>per dataset</td> | |
| <td>Semiconductor physics, Solar cells and photovoltaics, Batteries and ionic conductors, Thermoelectrics, Catalysis and surfaces, Mechanical, dielectric and piezoelectric</td> | |
| </tr> | |
| </tbody> | |
| </table> | |
| <p>Missing one you use? <a href="https://github.com/ABnano/MEIDNet/issues">Open an issue</a> or edit <code>benchmarks/catalog/databases.json</code>.</p> | |
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