Datasets from paper: Digital materials ecosystem: from databases to AI agents for autonomous discovery - Chemical Science

| Dataset / Platform | Area | What it contains / does | Dataset URL | Paper / source URL |
| ---------------------------------------------------------------- | ----------------------------------------- | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ | --------------------------------------------------------- | ------------------------------------------------------------------------------------------------------------------------------------------ |
| 2D Hybrid Perovskite Database | 2D hybrid perovskites | CIFs, space groups, layer numbers, structural types, bond lengths/angles, penetration depth, experimental band gaps, ML-predicted band gaps, and atomic partial charges | — | [Chem. Mater. 2020: Database of Two-Dimensional Hybrid Perovskite Materials](https://doi.org/10.1021/acs.chemmater.0c02290) |
| CSD MOF Database / PoreBlazer v4.0 | MOFs | Geometric and accessibility characterization for about 12,000 CSD-derived MOFs, including surface area, pore volume, pore size, limiting pore diameter, pore-size distribution, connectivity, and density | — | [Chem. Mater. 2020: Materials Informatics with PoreBlazer v4.0 and the CSD MOF Database](https://doi.org/10.1021/acs.chemmater.0c03575) |
| Piezoelectric Materials Database | Piezoelectric materials | DFT/DFPT-computed piezoelectric tensors for inorganic dielectric crystals | — | [Scientific Data 2015: A database to enable discovery and design of piezoelectric materials](https://doi.org/10.1038/sdata.2015.53) |
| Ab Initio Electronic Transport Database | Inorganic transport / thermoelectrics | Electronic transport properties for inorganic materials from first-principles calculations | — | [Scientific Data 2017: An ab initio electronic transport database for inorganic materials](https://doi.org/10.1038/sdata.2017.85) |
| Computational 2D Materials Database, early C2DB work | 2D materials | Electronic-structure data for transition-metal dichalcogenides and oxides | — | [J. Phys. Chem. C 2015: Computational 2D Materials Database](https://doi.org/10.1021/acs.jpcc.5b02950) |
| Battery Data Genome | Battery data infrastructure | Proposed battery data hub framework spanning materials, electrodes, cells, modules/packs, and real-world systems with metadata and standardized protocols | — | [Joule 2022: Principles of the Battery Data Genome](https://doi.org/10.1016/j.joule.2022.08.001) |
| ICSD | Inorganic crystal structures | Experimental inorganic crystal structures, including formulae, unit-cell parameters, space groups, coordinates, occupancies, thermal parameters, and bibliographic data | [ICSD](https://icsd.products.fiz-karlsruhe.de/) | [Acta Cryst. B 2002: New developments in the ICSD](https://doi.org/10.1107/S0108768102006948) |
| Open Experimental Database for Exploring Inorganic Materials | Experimental inorganic materials | Open experimental database for inorganic materials exploration | — | [Scientific Data 2018: An open experimental database for exploring inorganic materials](https://doi.org/10.1038/sdata.2018.53) |
| Battery Materials Database auto-generated with ChemDataExtractor | Battery materials | Literature-extracted battery data from 229,000 papers; 17,354 compounds and 292,313 entries, including capacity, voltage, conductivity, coulombic efficiency, energy, units, and conditions | — | [Scientific Data 2020: A database of battery materials auto-generated using ChemDataExtractor](https://doi.org/10.1038/s41597-020-00602-2) |
| Materials Project | Inorganic computational materials | High-throughput first-principles data on structures, energetics, and electronic structures, with APIs and pymatgen tools | [Materials Project](https://materialsproject.org) | [APL Materials 2013: The Materials Project](https://doi.org/10.1063/1.4812323) |
| Electrolyte Genome Project | Battery electrolytes | High-throughput quantum-chemistry platform for electrolyte molecules; includes ionization potential/electron affinity, solvation, ion-pair dissociation, and automated workflow tools | — | [Computational Materials Science 2015: The Electrolyte Genome Project](https://doi.org/10.1016/j.commatsci.2015.02.050) |
| Organic Materials Database / OMDB | Organic materials | Open-access online database for organic materials data mining | [OMDB](https://omdb.mathub.io/) | [PLOS ONE 2017: Organic Materials Database](https://doi.org/10.1371/journal.pone.0171501) |
| C2DB | 2D materials | High-throughput database of atomically thin crystals with structural, thermodynamic, elastic, electronic, magnetic, and optical properties | [C2DB](https://c2db.fysik.dtu.dk/) | [2D Materials 2018: The Computational 2D Materials Database](https://doi.org/10.1088/2053-1583/aacfc1) |
| Recent C2DB update | 2D materials | Updated C2DB progress and expanded 2D-materials coverage | [C2DB](https://c2db.fysik.dtu.dk/) | [2D Materials 2021: Recent progress of the C2DB](https://doi.org/10.1088/2053-1583/ac1059) |
| OQMD | Inorganic thermodynamics | DFT-calculated structures, total energies, formation energies, chemical-potential corrections, and thermodynamic stability data | [OQMD](https://oqmd.org) | [npj Computational Materials 2015: OQMD accuracy of DFT formation energies](https://doi.org/10.1038/npjcompumats.2015.10) |
| OQMD / high-throughput materials design paper | Inorganic thermodynamics | Earlier OQMD materials-design and high-throughput DFT description | [OQMD](https://oqmd.org) | [JOM 2013: Materials design and discovery with OQMD](https://doi.org/10.1007/s11837-013-0755-4) |
| MaterialsAtlas.org | Materials informatics web platform | Composition/structure validation, electroneutrality, Pauling-rule checks, dynamic stability, property prediction, and hypothetical-material generation | [MaterialsAtlas](https://www.materialsatlas.org) | [npj Computational Materials 2022: MaterialsAtlas.org](https://doi.org/10.1038/s41524-022-00753-7) |
| Catalysis-Hub | Surface catalysis | Open electronic-structure database for surface reactions, with adsorption/reaction energies, activation energies, atomic structures, computational parameters, APIs, and web search | [Catalysis-Hub](https://www.catalysis-hub.org) | [Scientific Data 2019: Catalysis-Hub.org](https://doi.org/10.1038/s41597-019-0081-y) |
| 2DMatPedia | 2D materials | Open computational database of 2D materials from top-down and bottom-up approaches | [2DMatPedia](https://www.2dmatpedia.org/) | [Scientific Data 2019: 2DMatPedia](https://doi.org/10.1038/s41597-019-0097-3) |
| NOMAD AI Toolkit | Materials-data analysis / NOMAD ecosystem | AI toolkit for turning materials-science data into knowledge through feature extraction, dimensionality reduction, clustering, and supervised ML | [NOMAD](https://nomad-lab.eu/) | [npj Computational Materials 2022: NOMAD AI Toolkit](https://doi.org/10.1038/s41524-022-00890-5) |
| AFLOW / AFLOWLIB | High-throughput computational materials | Automated first-principles pipeline with standardized calculations, symmetry analysis, derived properties, repository, and APIs | [AFLOW](https://aflow.org) | [Computational Materials Science 2012: AFLOW](https://doi.org/10.1016/j.commatsci.2012.02.005) |
| Computational Single-Atom Catalyst Database | Single-atom catalysis | DFT-derived descriptors and ML screening for 4d single-atom catalysts, including candidates for NO and Hg⁰ oxidation | — | [J. Phys. Chem. C 2025: Computational Single-Atom Catalyst Database](https://doi.org/10.1021/acs.jpcc.4c07807) |
| DigCat | Catalysis | Digital catalysis platform with over 400,000 experimental performance records and over 400,000 structural entries; includes visualization, literature tracking, AI Q&A, cloud microkinetics, and ML force-field training | [DigCat](https://www.digcat.org) | [Digital Catalysis Platform source cited in RSC article](https://www.digcat.org) |
| DDSE / DigBat | Solid-state electrolytes / batteries | Dynamic database of solid-state electrolytes with over 3,000 inorganic SSE materials, ionic conductivities, and activation energies across 132.4–1261.6 K | [DigBat](https://www.digbat.org) | [Nano Materials Science 2024: Dynamic Database of Solid-State Electrolyte](https://doi.org/10.1016/j.nanoms.2023.04.005) |
| DigHyd | Hydrogen storage materials | Hydrogen-storage database from over 4,000 publications and more than 30,000 experimental entries, including PCT, TPD, and discharge curves | [DigHyd](https://www.dighyd.org) | [Chemical Science 2026: “DIVE” into Hydrogen Storage Materials Discovery with AI Agents](https://doi.org/10.1039/D5SC06477A) |
| DigMat | General digital materials platform | Umbrella platform for advanced materials discovery and development | [DigMat](https://www.digmat.org) | [RSC perspective source](https://doi.org/10.1039/D5SC09229A) |
| DigSpin | Quantum spin / correlated materials | Specialized platform for quantum spin and correlated materials | [DigSpin](https://www.digspin.org) | [RSC perspective source](https://doi.org/10.1039/D5SC09229A) |
| DigTEM | Thermoelectrics | Specialized digital thermoelectric platform | — | [RSC perspective source](https://doi.org/10.1039/D5SC09229A) |
| DigSuperC | Superconductors | Specialized digital superconductivity platform | — | [RSC perspective source](https://doi.org/10.1039/D5SC09229A) |
| DigCorrosion | Corrosion | Specialized corrosion-analysis and prevention platform | — | [RSC perspective source](https://doi.org/10.1039/D5SC09229A) |
| DigILS | Ionic liquids | Digital ionic-liquids platform | — | [RSC perspective source](https://doi.org/10.1039/D5SC09229A) |
| DigPol | Polymers | Digital polymer platform | — | [RSC perspective source](https://doi.org/10.1039/D5SC09229A) |
| DigSen | Sensors | Digital sensor platform | — | [RSC perspective source](https://doi.org/10.1039/D5SC09229A) |
| DigCC | CO₂ capture | Digital CO₂ capture platform | — | [RSC perspective source](https://doi.org/10.1039/D5SC09229A) |
| DigMOF | MOFs | Digital MOF platform | — | [RSC perspective source](https://doi.org/10.1039/D5SC09229A) |
| OCx24 / Open Catalyst Experiments 2024 | Electrocatalysis | High-throughput experimental–computational datasets for electrocatalysis, connecting adsorption-energy descriptors with HER and CO₂RR performance | [Open Catalyst Project](https://opencatalystproject.org/) | [arXiv 2024: OCx24](https://doi.org/10.48550/arXiv.2411.11783) |

Citation: Zhang, Di, Xue Jia, Yuhang Wang, Heng Liu, Qian Wang, Seong-Hoon Jang, Daksh Shah, Songbo Ye, Hung Ba Tran, and Hao Li. "Digital materials ecosystem: from databases to AI agents for autonomous discovery." Chemical Science 17, no. 12 (2026): 5782-5804.