Hub

Materials Knowledge Graph curated from 5 million scientific papers. 69,618 entities and 5.38M relationships across 7 entity types. The backbone ontology for materials science.

NIST JARVIS database of DFT-computed materials properties. 55,000+ materials with formation energies, band gaps, elastic constants, and more.

444 technical reports from NASA Technical Reports Server covering rocket propulsion, thermal protection, turbine materials, and spacecraft systems (1963-2024). Fully embedded in the knowledge graph.

Comprehensive metal AM dataset covering powder bed fusion, process parameters, microstructure, and mechanical properties. 4.5GB across 4 parts.

Computation-Ready Experimental Metal-Organic Framework database. Crystal structures optimized for computational screening.

Multi-principal element alloy (MPEA/HEA) compositions, processing, and properties database.

Chemical Entities of Biological Interest — 170,000+ chemical entities with classifications, structures, and relationships.

210,000+ crystal structures with computed properties: band gap, formation energy, density, space group, crystal system. From the Materials Project database.

Cite this dataset Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., and Persson, K. A. Materials Project. ColabFit, 2023. https://doi.org/10.60732/4bf2e346 This dataset has been curated and formatted for the ColabFit Exchange This dataset is also available on the ColabFit Exchange: https://materials.colabfit.org/id/DS_pv1f3dlo5dsc_0 Visit the ColabFit Exchange to search… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/Materials_Project.

Crystallography Open Database (COD) — Full Snapshot A complete mirror of the Crystallography Open Database (COD) as a single Parquet file, combining all crystallographic metadata with the raw CIF file content in one queryable dataset. Snapshot Details Field Value Snapshot date 2026-07-06 Metadata fetched 2026-07-06 18:51 (UTC+2) — 533,486 entries CIF files downloaded 2026-07-06 18:34–21:58 — 533,862 files Total rows 533,486 (metadata) — 411… See the full description on the dataset page: https://huggingface.co/datasets/LMucko/crystallography-open-database.

Dataset Materials project (2019 dump) This dataset contains 133420 materials with formation energy per atom. Processed from mp.2019.04.01.json Download Download link: materials-project.tar.gz MD5 checksum c132f3781f32cd17f3a92aa6501b9531 Content Bundled in materials-project.tar.gz. Index (index.json) list of dict: index (int) => index of the structure in data file. id (str) => id of Materials Project. formula (str) => formula. natoms (int) => number… See the full description on the dataset page: https://huggingface.co/datasets/materials-toolkits/materials-project.

Cite this dataset Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., and Persson, K. A. JARVIS Materials Project 2020. ColabFit, 2023. https://doi.org/10.60732/8122ca50 This dataset has been curated and formatted for the ColabFit Exchange This dataset is also available on the ColabFit Exchange: https://materials.colabfit.org/id/DS_gpsibs9f47k4_0 Visit the ColabFit Exchange… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/JARVIS_Materials_Project_2020.

Dataset Card for xpanceo-team/materials-project Dataset Summary This dataset is a snapshot of the Materials Project (MP) materials database, exported from the MP Summary endpoint using mp-api. Snapshot date: 2026-01-18. The structure column stores pymatgen Structure JSON serialized as a string. Important: For several rich/large MP sub-documents (e.g. XAS, DOS, band structure), this dataset stores only availability flags (*_is_available) rather than the full objects.… See the full description on the dataset page: https://huggingface.co/datasets/xpanceo-team/materials-project.

Cite this dataset Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., and Persson, K. A. JARVIS Materials Project 84K. ColabFit, 2023. https://doi.org/10.60732/46681ef7 This dataset has been curated and formatted for the ColabFit Exchange This dataset is also available on the ColabFit Exchange: https://materials.colabfit.org/id/DS_1s8172fnm2ct_0 Visit the ColabFit Exchange… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/JARVIS_Materials_Project_84K.

MofasaDB The MofasaDB is a publicly available dataset containing 200.000+ de novo generated MOF (Metal-Organic Framework) structures from Mofasa trained on QMOF (up to 170 atoms), along with their geometry-relaxed counterparts. The database is released alongside the paper Mofasa: A Step Change in Metal-Organic Framework Generation. A user-friendly web interface for search and discovery can be accessed at https://mofux.ai/. Database Overview The database contains… See the full description on the dataset page: https://huggingface.co/datasets/Orbital-Materials/MofasaDB.

Neura Parse — Quantum Simulation of Chemistry & Materials: Encodings, VQE/QPE & Dynamics An application-deep, code-backed vertical on simulating quantum matter: electronic-structure problems, fermion-to-qubit encodings, Hamiltonian factorizations, ground/excited-state and real-time-dynamics algorithms, and analog simulation, with end-to-end resource estimates and honest classical-competitor accounting. Built with Qiskit Nature, OpenFermion, PennyLane-QChem, and PySCF — far… See the full description on the dataset page: https://huggingface.co/datasets/Neura-parse/quantum-simulation-chemistry-materials.

MaterialsSaddles A high-throughput library of converged transition states for solid-state and surface chemistry. Hub URL: https://huggingface.co/datasets/AnonymouScientist/MaterialsSaddles 34,135,597 fully converged transition states computed by massively-parallel saddle searches on top of public materials and catalysis datasets, using the SaddleMill package and Meta's uma-s-1p2 machine-learning interatomic potential. Each entry in a file is a single structure. Three… See the full description on the dataset page: https://huggingface.co/datasets/SciLM/MaterialsSaddles.

Datasets curated from LeMaterial/LeMatBulkUnique - unique_pbe version 1.1 This repository is aimed to contain a curated version of the PBE calculated part of LeMaterial dataset created by Entalpic and available at "https://huggingface.co/datasets/LeMaterial/LeMat-BulkUnique" as "unique_pbe". The curation was done using Pymatgen version 2024.10.3. The curated dataset is given directly in CIF format for easy readability by usual crystal data reader softwares and python packages. The… See the full description on the dataset page: https://huggingface.co/datasets/materials-toolkits/lematerial.

1.5 million materials narratives generated by chatbots Dataset containing synthetically generated (by GPT-3.5) language-materials narratives.There is a significant bias in the materials studied and mentioned in the literature (Figure a). By utilizing uniform elemental distribution of materials from an open database (Figure b), we can overcome this bias and teach the language model a diverse range of knowledge (Figure c). Details described in the following paper:… See the full description on the dataset page: https://huggingface.co/datasets/yjeong/GPT-Narratives-for-Materials.

Materials Science And Engineering Domain Ontologies Overview Materials Science and Engineering is a multidisciplinary domain that focuses on the study and application of materials, emphasizing their structure, properties, processing, and performance in engineering contexts. This field is pivotal for advancing knowledge representation, as it integrates principles from physics, chemistry, and engineering to innovate and optimize materials for diverse technological… See the full description on the dataset page: https://huggingface.co/datasets/SciKnowOrg/ontolearner-materials_science_and_engineering.

Gemma 4 Materials-Mechanism Prompt Corpus This dataset collects the exact scientific prompts and registered prompt metadata used in “Reading and Steering Materials Science-Mechanism Representations in an Open-Weight Language Model” by Markus J. Buehler. It is organized as 21 Hugging Face configurations so that historical development prompts, frozen evaluations, falsification tests, and exploratory follow-ups are not pooled into one ambiguous table. The release is a prompt and… See the full description on the dataset page: https://huggingface.co/datasets/lamm-mit/gemma4-materials-mechanism-prompts.

Materials Science Crystal System Classification Dataset Dataset for classifying crystal system (7 classes) from chemical formula. Citation @article{venugopal2026probing, title={Probing Materials Intelligence in LLMs: From Latent Embeddings to Reliable Predictions}, author={Venugopal, Vineeth and Mahjoubi, Soroush and Olivetti, Elsa}, journal={arXiv preprint arXiv:2603.01834}, year={2026} }

MaterialsSaddles A high-throughput library of converged transition states for solid-state and surface chemistry. Hub URL: https://huggingface.co/datasets/AnonymouScientist/MaterialsSaddles 34,135,597 fully converged transition states computed by massively-parallel saddle searches on top of public materials and catalysis datasets, using the SaddleMill package and Meta's uma-s-1p2 machine-learning interatomic potential. Each entry in a file is a single structure. Three… See the full description on the dataset page: https://huggingface.co/datasets/AnonymouScientist/MaterialsSaddles.

Materials Science Bandgap Prediction Dataset Dataset for predicting bandgap (eV) from chemical formula. Source: Materials Project. Citation @article{venugopal2026probing, title={Probing Materials Intelligence in LLMs: From Latent Embeddings to Reliable Predictions}, author={Venugopal, Vineeth and Mahjoubi, Soroush and Olivetti, Elsa}, journal={arXiv preprint arXiv:2603.01834}, year={2026} }

Gemma 4 E4B Materials Latent Vectors This repository contains the latent-vector archive used for the geometry analyses in Reading and Steering Materials Science-Mechanism Representations in an Open-Weight Language Model paper. The states were extracted from google/gemma-4-E4B-it at model revision a4c2d58be94dda072b918d9db64ee85c8ed34e3f. Jacobian-transported states use the three independently fitted lenses archived in lamm-mit/gemma4-jacobian-lenses. Files… See the full description on the dataset page: https://huggingface.co/datasets/lamm-mit/gemma4-materials-latent-vectors.

Cite this dataset Huan, T. D., Mannodi-Kanakkithodi, A., Kim, C., Sharma, V., Pilania, G., and Ramprasad, R. JARVIS-Polymer-Genome. ColabFit, 2023. https://doi.org/10.60732/37f5fcea This dataset has been curated and formatted for the ColabFit Exchange This dataset is also available on the ColabFit Exchange: https://materials.colabfit.org/id/DS_dbgckv1il6v7_0 Visit the ColabFit Exchange to search additional datasets by author, description, element… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/JARVIS-Polymer-Genome.

Open Materials Guide (OMG) Dataset The OMG dataset is a collection of 17,000+ expert-verified synthesis recipes from open-access literature. It supports research in materials science and machine learning, enabling tasks such as raw materials prediction, synthesis procedure generation, and characterization outcome forecasting. For more details, see our paper: Towards Fully-Automated Materials Discovery via Large-Scale Synthesis Dataset and Expert-Level LLM-as-a-Judge. Key Features:… See the full description on the dataset page: https://huggingface.co/datasets/iknow-lab/open-materials-guide-2024.

Cite this dataset Lopanitsyna, N., Fraux, G., Springer, M. A., De, S., and Ceriotti, M. HEA25 high entropy transition-metal alloys. ColabFit, 2024. https://doi.org/10.60732/7766f043 This dataset has been curated and formatted for the ColabFit Exchange This dataset is also available on the ColabFit Exchange: https://materials.colabfit.org/id/DS_hvx1spm3gmia_0 Visit the ColabFit Exchange to search additional datasets by author, description, element… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/HEA25_high_entropy_transition-metal_alloys.

Dataset Card for Dataset Name This dataset card aims to be a base template for new datasets. It has been generated using this raw template. Dataset Details Dataset Description Curated by: [More Information Needed] Funded by [optional]: [More Information Needed] Shared by [optional]: [More Information Needed] Language(s) (NLP): [More Information Needed] License: [More Information Needed] Dataset Sources [optional] Repository: [More… See the full description on the dataset page: https://huggingface.co/datasets/ljding94/Ladder_Polymer.

Materials Science Dielectric Constant Prediction Dataset Dataset for predicting dielectric constant from chemical formula. Source: Materials Project. Citation @article{venugopal2026probing, title={Probing Materials Intelligence in LLMs: From Latent Embeddings to Reliable Predictions}, author={Venugopal, Vineeth and Mahjoubi, Soroush and Olivetti, Elsa}, journal={arXiv preprint arXiv:2603.01834}, year={2026} }

Dataset Card for "fmd_materials" class_label: names: '0': fabric '1': foliage '2': glass '3': leather '4': metal '5': paper '6': plastic '7': stone '8': water '9': wood Source: https://people.csail.mit.edu/lavanya/fmd.html

Alloy-XRD-Bench v1.1 Dataset Card Summary Alloy-XRD-Bench v1.1 contains two independent simulated powder-XRD tasks. HEA-SRO predicts masked first- and second-shell Warren-Cowley short-range order. Results are reported for ID, composition OOD, chemistry OOD, and SRO OOD splits with parent-group macro averaging. Gamma-Decomp predicts unordered gamma/gamma-prime phase/HKL-group reflection components and their center, FWHM, integrated intensity, and profile parameters… See the full description on the dataset page: https://huggingface.co/datasets/jimi7771/alloy-xrd-bench.

Cite this dataset Mazitov, A., Springer, M. A., Lopanitsyna, N., Fraux, G., De, S., and Ceriotti, M. HEA25S high entropy alloys. ColabFit, 2024. https://doi.org/10.60732/3c5c6e72 This dataset has been curated and formatted for the ColabFit Exchange This dataset is also available on the ColabFit Exchange: https://materials.colabfit.org/id/DS_d5zht3ykr8hi_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/HEA25S_high_entropy_alloys.

This is an alloy composition dataset

Cite this dataset Silva, A., Polcar, T., and Kramer, D. TiMoS alloys CMS2021. ColabFit, 2023. https://doi.org/10.60732/864a2df0 This dataset has been curated and formatted for the ColabFit Exchange This dataset is also available on the ColabFit Exchange: https://materials.colabfit.org/id/DS_jn819esw58ah_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. https://materials.colabfit.org… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/TiMoS_alloys_CMS2021.

Cite this dataset Han, S., Barcaro, G., Fortunelli, A., Lysgaard, S., Vegge, T., and Hansen, H. A. PtNi alloy NPJ2022. ColabFit, 2023. https://doi.org/10.60732/9d0ff0eb This dataset has been curated and formatted for the ColabFit Exchange This dataset is also available on the ColabFit Exchange: https://materials.colabfit.org/id/DS_l3xhsrlgu8tq_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/PtNi_alloy_NPJ2022.

Crystallography Open Database — Synthetic XRD Patterns 436,196 synthetic powder X-ray diffraction (XRD) patterns generated from every CIF file in the Crystallography Open Database (COD). What's in the dataset Each pattern is a simulated powder diffractogram computed from a published crystal structure. The dataset covers the full chemical and structural diversity of COD: metals, minerals, organics, MOFs, and everything in between. No measured (experimental) patterns are… See the full description on the dataset page: https://huggingface.co/datasets/ohlstrom/Crystallography-Open-Database-XRD-Patterns.

Cite this dataset Yin, B., Maresca, F., and Curtin, W. A. vanadium in high entropy alloys AM2020. ColabFit, 2024. https://doi.org/10.60732/2a29960c This dataset has been curated and formatted for the ColabFit Exchange This dataset is also available on the ColabFit Exchange: https://materials.colabfit.org/id/DS_4mjnowmrcqib_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/vanadium_in_high_entropy_alloys_AM2020.

Cite this dataset Niazi, M. R., and Curtin, W. A. solute strengthening of prism edge locations in Mg alloys. ColabFit, 2024. https://doi.org/10.60732/95b38454 This dataset has been curated and formatted for the ColabFit Exchange This dataset is also available on the ColabFit Exchange: https://materials.colabfit.org/id/DS_b4o9n4n8b7sp_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/solute_strengthening_of_prism_edge_locations_in_Mg_alloys.

Prediction of mechanical properties of biomedical magnesium alloys based on ensemble machine learning Dataset containing mechanical properties of 365 Mg alloys Dataset Information Source: Foundry-ML DOI: 10.18126/myj4-0h48 Year: 2023 Authors: Hou, Haobing, Wang, Jianfeng, Ye, Li, Zhu, Shijie, Wang, Liguo, Guan, Shaokang Data Type: tabular Fields Field Role Description Units Mg(wt.%) input Amount of Mg wt% Zn(wt.%) input Amount of Zn wt% Y(wt.%)… See the full description on the dataset page: https://huggingface.co/datasets/foundry-ml/dataset_mg_alloy.