Materials Science Databases

Introduction:

In the fields of physics, chemistry, materials science, and atomistic simulations, a wealth of databases and repositories have been developed to facilitate research and discovery. These resources provide experimental and computational data, support high-throughput screening, and enable the integration of machine learning (ML) and also help with big data projects and using artificial intelligence (AI) to predict new materials. Below is a comprehensive list of some of the most prominent databases that researchers and scientists in these areas can explore.

Motivation:

Materials science databases are essential because they centralize vast amounts of curated experimental and computational data, enabling researchers to accelerate materials discovery without costly, time-consuming experiments or simulations. By providing standardized, accessible datasets, these repositories support high-throughput screening (HTS), ML model training, and AI-driven predictions, fostering breakthroughs in applications like renewable energy, electronics, and nanotechnology. They also promote collaboration and reproducibility, ensuring researchers can build on shared knowledge to address global challenges efficiently.

Purpose:

This table compiles prominent open-access, free to use and community-driven databases to guide researchers in selecting resources that align with their needs, whether for crystallographic analysis, computational materials design, or data-driven discovery. It provides a concise overview of each database’s scope, data types, accessibility, and tools, enabling users to compare options and leverage these repositories for innovative research. Designed for physicists, chemists, materials scientists, and data scientists, this resource aims to enhance productivity and advance materials science through data-sharing and collaboration.

Key Term Definitions:

Name	Field/Area	Material Types	Methods	Properties	Tools & Interfaces	Tutorials/Resources	Responsible group	Institute/Affiliation	Total Entries	Active	Description
Materials Project	Computational Materials Science and Materials Design	Organic and Inorganic Molecules, Crystalline Solids, Metal-Organic Frameworks (MOFs), Porous Materials, Hypothetical Compounds, Intercalation Compounds, Polymorphs and Phase Variants	DFT, TDDFT, GW, BSE, Phonon, DFPT, MD, ML	Electronic, Thermodynamic, Mechanical, Vibrational, Magnetic, Structural, Surface and Interface, Defect, Battery-Related, Chemical, Transport, Optical, Spectroscopic, Other Properties	Web-based interface, API (OPTIMADE-compliant), Pymatgen, Custodian, FireWorks, Atomate, Jobflow, Charge Densities datset	Tutorial-Article Tutorial-YouTube Contribute-data YouTube-Channel	Materials Project Team, led by Prof. Kristin Persson	Lawrence Berkeley National Laboratory (LBNL), University of California, Berkeley	178627 +	Yes	An open-access, comprehensive resource for materials design and discovery, offering high-throughput computed property data to accelerate innovation and applications.
NOMAD CoE	Computational Materials Science, Big Data Analytics	Organic and Inorganic Molecules, Crystalline Solids, Metal-Organic Frameworks (MOFs), Porous Materials, Hypothetical Compounds, Intercalation Compounds, Polymorphs and Phase Variants, Amorphous Materials, Nanostructures	DFT, TDDFT, GW, BSE, Phonon, DFPT, MD, Monte Carlo, TB, DMFT, EELS, Reaction Pathway, ML	Electronic, Thermodynamic, Mechanical, Vibrational, Magnetic, Structural, Surface and Interface, Defect, Battery-Related, Chemical, Transport, Optical, Topological, Spectroscopic, Other Properties	NOMAD Repository Interface, NOMAD Encyclopedia, NOMAD AI Toolkit, NOMAD API and OPTIMADE API, NOMAD Oasis	Data-Documentation Video-Tutorial Upload-Data-quick-start Upload-Data-article Upload-Publish YouTube-Channel	NOMAD Laboratory Team, led by Prof. Claudia Draxl	Humboldt-Universität zu Berlin, Fritz Haber Institute of the Max Planck Society	19115258 +	Yes	A repository and a platform providing access to, and sharing of, computational materials science data, and offering tools for data transformation and reuse.
FAIRmat	Computational & Experimental Materials Science, Data Infrastructure, FAIR Data Management and Principles	Organic and Inorganic Molecules, Crystalline Solids, Metal-Organic Frameworks (MOFs), Porous Materials, Hypothetical Compounds, Intercalation Compounds, Polymorphs and Phase Variants, Amorphous Materials, Nanostructures, Biomaterials	DFT, TDDFT, GW, BSE, Phonon, DFPT, MD, Monte Carlo, TB, DMFT, EELS, Reaction Pathway, ML, High-Throughput Screening	Electronic, Thermodynamic, Mechanical, Vibrational, Magnetic, Structural, Surface and Interface, Defect, Battery-Related, Chemical, Transport, Optical, Topological, Spectroscopic, Biophysical, Other Properties	AI toolkit by FAIRmat, FAIRmat Metadata and Parser Plugins	Tutorial-Page Explore-FAIRmat FAIRmat-NOMAD-tutorial Upload-Publish YouTube-Channel NOTE: NOMAD and FAIRmat are related	FAIRmat Consortium, led by Prof. Claudia Draxl	Humboldt-Universität zu Berlin, part of DFG initiative, part of the NFDI	50236539 +	Yes	A consortium focused on creating a FAIR (Findable, Accessible, Interoperable, Reusable) data infrastructure for materials science, building on NOMAD CoE's framework.
AFLOW	Computational Materials Science, High-Throughput Materials Discovery	Inorganic Molecules, Crystalline Solids, Alloys, Intermetallics, Metal-Organic Frameworks (MOFs), Hypothetical Compounds, Polymorphs and Phase Variants	DFT, Phonon, DFPT, Energy Corrections, Symmetry Analysis, Disorder Modeling, Structure Prediction, ML	Electronic, Thermodynamic, Mechanical, Vibrational, Magnetic, Structural, Surface, Transport, Scintillator, Other Properties	AFLOW Web Interface, AFLOW REST API, MendeLib search, AGLOW-ML, AFLOWπ, AFLOW OPTIMADE API	Tutorial-Page Talk-YouTube Tutorial-slides YouTube-Channel	AFLOW Consortium, led by Prof. Stefano Curtarolo	Department of Mechanical Engineering and Materials Science, Duke University	3530330 +	Yes	A distributed repository for high-throughput ab initio calculations, offering phase diagrams, electronic, and magnetic properties. It supports materials discovery and optimization.
Alexandria	Computational Materials Science, Crystal Structure	Inorganic Molecules, Crystalline Solids, Alloys, Intermetallics, Hypothetical Compounds, Polymorphs and Phase Variants	DFT, Phonon, DFPT, Energy Corrections, Reaction Pathway, Symmetry Analysis, Structure Prediction, MD, ML	Electronic, Thermodynamic, Mechanical, Vibrational, Magnetic, Structural, Surface, Defect, Chemical, Transport, Other Properties	Alexandria Web Interface, OPTIMADE API	Direct-download-link Download-different-datasets	ICAMS Team led by Prof. Miguel Alexandre Lopes Marques	Interdisciplinary Centre for Advanced Materials Simulation (ICAMS) , Ruhr-Universität Bochum	415000 +	Yes	A database of theoretical crystal structures discovered via machine learning and DFT, aimed at accelerating materials discovery as well as materials properties.
OQMD	Quantum Materials and Computational Materials Science	Inorganic Molecules, Crystalline Solids, Alloys, Intermetallics, Hypothetical Compounds, Polymorphs and Phase Variants	DFT, Phonon, DFPT, Energy Corrections, Surface Calculations, Reaction Pathway, Symmetry Analysis, Structure Prediction, ML	Eectronic, Thermodynamic, Mechanical, Vibrational, Magnetic, Structural, Surface, Defect, Chemical, Transport, Other Properties	Web-based interface, OQMD API named REST, OQMD and OPTiMaDe	Download-OQMD-dataset Search-and-explore-crystal-and-properties Tutorial-YouTube-video	Wolverton Research Group led by Prof. Chris Wolverton	Northwestern University, USA	1226781 +	Yes	A high-throughput DFT database provides open access to computed thermodynamic and structural properties, validated against experiments, supporting materials discovery and the design of novel materials.
Materials Cloud	Computational & Experimental Materials Science, Materials Modeling and FAIR principles	Organic and Inorganic Molecules, Crystalline Solids, Metal-Organic Frameworks (MOFs), Covalent-Organic Frameworks (COFs), Alloys, Intermetallics, Hypothetical Compounds, Polymorphs and Phase Variants, Porous Materials, Nanostructures, Biomaterials	DFT, TDDFT, MBPT, BSE, Phonon, DFPT, Reaction Pathway, Monte Carlo, MD, ML	Electronic, Thermodynamic, Mechanical, Vibrational, Magnetic, Structural, Surface, Defect, Chemical, Transport, Optical, Spectroscopic, Battery-Related, Biophysical, Other Properties	AiiDA, OPTIMADE APIs, other useful tools,	Tutorial-Video Download-data Upload-instruction YouTube-Channel	MARVEL projects coordinated and conceived by Prof. Nicola Marzari and MAX Centre of Excellence	École Polytechnique Fédérale de Lausanne (EPFL), Switzerland and Materials Cloud's Partners	13775215 +	Yes	A platform for sharing computational materials science data and tools, emphasizing reproducibility and FAIR principles. It features curated datasets, simulation workflows, and educational resources to support materials discovery and design.
OpenKIM	Computational Materials Science, Classical Molecular Dynamics	Organic and Inorganic Molecules, Crystalline Solids, Alloys, Intermetallics, Polymers, Nanostructures, Biomaterials	MD, Monte Carlo Simulations, Energy Minimization, Interatomic Potential Fitting, ML	Structural, Thermodynamic, Mechanical, Vibrational, Surface, Defect, Chemical, Transport, Other Properties	Knowledgebase of Interatomic Models API, Web-based interface, other Software and Projects	Obtain-KIM-Models Download-KIM-Models Contribute Video-Tutorial	Knowledgebase of Interatomic Models project, KIM Initiative project	University of Minnesota, USA	360 + Classical Molecular Simulation Models	Yes	A repository of interatomic potentials and tools for atomistic simulations, aimed at enhancing reliability and fostering collaboration and reproducibility in molecular dynamics studies.
JARVIS	Computational & Experimental Materials Science, Machine Learning	Organic and Inorganic Molecules, Crystalline Solids, Alloys, Intermetallics, Metal-Organic Frameworks (MOFs), Hypothetical Compounds, Polymorphs and Phase Variants, Topological Materials, Superconductors	DFT, Phonon, DFPT, Reaction Pathway, Monte Carlo, TB, MD, ML	Electronic, Thermodynamic, Mechanical, Vibrational, Magnetic, Structural, Surface, Defect, Chemical, Transport, Optical, Topological, Superconducting, Spectroscopic, Other Properties	JARVIS-Tools, ALIGNN, JARVIS-Leaderboard, JARVIS-Tools Notebooks, AtomGPT, ChemNLP, AtomVision, AtomQC, InterMat, DefectMat, TB3Py, REMI	JARVIS-Tutorial-page Download-Data-docs Download-Dataset	JARVIS is founded by Prof. Kamal Choudhary	National Institute of Standards and Technology (NIST), USA	80000 +	Yes	JARVIS automates materials discovery using DFT, classical force-field, and machine learning calculations. It hosts a diverse range of materials properties, supporting applications in electronics, energy, and nanotechnology, with tools for data-driven research.
MGI	Computational & Experimental Materials science, and Data Science	Crystalline Solids, Organic Molecules, Inorganic Molecules, Alloys, Intermetallics, Metal-Organic Frameworks (MOFs), Covalent-Organic Frameworks (COFs), Polymers, Porous Materials, Nanostructures, Biomaterials, Hierarchical Materials, Topological Materials	DFT, TDDFT, MBPT, GW, BSE, Phonon, DFPT, Reaction Pathway, Monte Carlo, High-Throughput Experimentation, MD, ML	Electronic, Thermodynamic, Mechanical, Vibrational, Magnetic, Structural, Surface, Defect, Chemical, Transport, Optical, Topological, Superconducting, Spectroscopic, Biophysical, Rheological, Other Properties	NIST Materials Data Curation System (MDCS), NIST Materials Data Repository, MGI Code Catalog, REMI, other Tools and Softwares	Data-Resources YouTube-video Video-playlist	Materials Genome Initiative (MGI) Development Team	MGI is coordinated by the National Institute of Standards and Technology (NIST)	100000 +	Yes	The Materials Genome Initiative (MGI) at NIST is a multi-agency effort to accelerate materials discovery by integrating computational and experimental tools, databases, and data standards.
PubChem	Cheminformatics, Chemical Biology, Medicinal Chemistry, Drug Discovery, Computational & Experimental Toxicology	Organic Molecules, Inorganic Molecules, Polymers, Lipids, Carbohydrates, Peptides, siRNAs, miRNAs, Chemically Modified Macromolecules, Nucleic Acids, Proteins	MD, Monte Carlo Simulations, Energy Minimization, Chemical Structure Standardization, Similarity Searching, Bioactivity Analysis	Chemical, Physical, Biological, Structural, Spectroscopic, Toxicological, Pharmacological, Other Properties	PubChem Sketcher, PubChem3D, other tools	Video-playlist Download-Data Contribute-data	PubChem team including Sunghwan Kim, Evan E. Bolton, and others	National Center for Biotechnology Information (NCBI)	2930000 +	Yes	A free, open-access chemical database launched by NCBI in 2004, hosts chemical substances, unique structures, and bioactivity data points, supporting cheminformatics, drug discovery, and machine learning.
ChemSpider	Cheminformatics, Medicinal Chemistry, Chemical Biology, Organic and Inorganic Chemistry, Spectroscopy, Crystallography	Organic Molecules, Inorganic Molecules, Polymers, Organometallic Compounds, Peptides, Carbohydrates, Lipids	MD, Monte Carlo Simulations, Energy Minimization, Chemical Structure Standardization, Similarity Searching, Synthetic Procedure Analysis	Chemical, Physical, Structural, Spectroscopic, Toxicological, Pharmacological, Synthetic, Other Properties	Structure Search, ChemSpider SyntheticPages, APIs, Chemical Identifier Resolver, ChemMantis, Interactive Visualization, ChemSpiPy	Data-Resources Video-Tutorial ChemSpiPy-Uses Compound-spectra-deposition Upload-Spectra	ChemSpider Developers and Maintainers Team	Royal Society of Chemistry (RSC)	1300000 +	Yes	ChemSpider, a free chemical database provides access to chemical structures and associated data, supporting cheminformatics, drug discovery, and education.
OMDB	Organic and Organometallic Materials and Electronic Structure	Organic Crystalline Solids, Organometallic Compounds, Metal-Organic Frameworks (MOFs), Charge Transfer Salts, Hypothetical Compounds, Polymorphs and Phase Variants	DFT, Phonon, DFPT, Energy Corrections, Symmetry Analysis, Structure Prediction, ML	Electronic, Thermodynamic, Vibrational, Magnetic, Structural, Topological, Other Properties	OMDB Web interface	Download-Dataset Download-Structure	Organic Materials Database (OMDB) Team	Nordita, a joint institution of KTH Royal Institute of Technology and Stockholm University	40000 +	Yes	OMDB is a free database of electronic and magnetic properties for 3D organic crystals, hosted at Nordita. Using DFT and COD data, it supports data mining for organic electronics and quantum materials.
COD	Crystallography, Materials Science	Organic and Inorganic Crystalline Solids, Metal-Organic Compounds, Minerals, Organometallic Compounds, Molecules	Chemical Structure Standardization, Symmetry Analysis, Substructure Searching, Diffraction experiments (XRD, Neutron Diffraction, Electron Diffraction)	Structural, Chemical, Other Properties	Web-based search and visualization tools, Tools from CrystalEye	Video-Tutorial Access-COD Download-Structure Contribute-Data	Crystallography Open Database Development Team	A global community of crystallographers and Independent foundation	523908 +	Yes	COD is an open-access database that collects and disseminates crystallographic data with a focus on providing access to data that supports scientific research.
TCOD	Theoretical Crystallography, Computational Materials Science	Organic and Inorganic Crystalline Solids, Metal-Organic Compounds, Organometallic Compounds, Hypothetical Compounds, Polymorphs and Phase Variants, Molecules	DFT, MD, Phonon, DFPT, Energy Minimization, Chemical Structure Standardization, Symmetry Analysis, Structure Prediction, Substructure Searching	Structural, Chemical, Thermodynamic, Vibrational, Other Properties	Web-based search and visualization tools	Access-TCOD Download-Structure Contribute-Data	Theoretical Crystallography Open Database Team	A global community of crystallographers and Independent foundation	7488 +	Yes	TCOD hosts theoretically derived crystal structures, complementing COD by focusing on computational predictions. It supports materials design through standardized access and integration with crystallographic tools.
ICSD	Crystallography, Inorganic Chemistry, Materials Science	Inorganic Crystalline Solids, Alloys, Intermetallics, Minerals, Metal-Organic Compounds, Theoretical Inorganic Compounds	DFT, XRD, Neutron Diffraction, Electron Diffraction, Synchrotron Radiation-Based Diffraction, Rietveld Refinement	Structural, Chemical, Physical, Magnetic, Other Properties	ICSD Web, ICSD Desktop, ICSD API Service (RESTful API)	ICSD-Dataset-GitHub Video-Tutorial Deposite-Structure	Inorganic Crystal Structure Database (ICSD) Team founded by Prof. Günter Bergerhoff	FIZ Karlsruhe, National Institute of Standards and Technology (NIST), USA	307301 +	Yes	ICSD is a premier database of inorganic crystal structures, widely used for structural analysis and materials research. It combines experimental and theoretical data.
CMR	Computational Materials Science, Materials Engineering	Crystalline Solids, Alloys, Perovskites, Transition Metal Compounds, Surface Systems	DFT, MBPT, Phonon, DFPT, Energy Corrections, High-throughput, ML	Electronic, Thermodynamic, Structural, Vibrational, Surface, Chemical, Other Properties	ASE, Web-based Interface, CAMD-Web, OPTIMADE-API	Tutorials Module-Resources-ASE Find-Materials	Computational Materials Repository (CMR) Team	Center for Atomic-scale Materials Design (CAMD), Technical University of Denmark (DTU), Denmark	10000+	Yes	CMR is an open-access repository for computational materials data, integrated with ASE to support simulation workflows and materials research.
MatBench	Computational Materials Science, Machine Learning	Crystalline Solids, Alloys, Steels, Glasses, Phononic Crystals, Dielectric Materials, Metallic Materials, Superconductors	DFT, ML, Data Curation and Integration, Nested Cross Validation, Benchmarking	Electronic, Thermodynamic, Mechanical, Vibrational, Optical, Superconducting, Other Properties	MatBench python tool	Download-Data Bench-Datasets MatBench-GitHub Video-MatBench	Materials Project Team (associated with Anubhav Jain ’s group)	Lawrence Berkeley National Laboratory (LBNL), University of California, Berkeley	132000 +	Yes	MatBench is an open-access collection of benchmark datasets for testing machine learning models in materials science, designed to standardize and accelerate ML research.
MaterialsMine	Data-driven Materials Design and Discovery, Materials data resource	Polymer Nanocomposites, Polymers, Nanofillers, Structural Metamaterials	Literature Curation, Fourier-transform infrared (FTIR), Raman, or UV-Vis spectroscopy, TEM, SEM, AFM, Differential Scanning Calorimetry (DSC), SAXS, WAXS, ML	Mechanical, Thermal, Viscoelastic, Dielectric, Optical, Chemical, Physicochemical, Other Properties	Web-based Interface, Materials tools	Video-Intro Search-Material Search-Dataset Contribute-Data	MaterialsMine Team including Prof. Cate Brinson, Wei Chen and many more	Five research institutions including Duke University, Rensselaer Polytechnic Institute, National Renewable Energy Laboratory etc	2000 +	Yes	MaterialsMine is an open-source, FAIR-compliant materials database focused on polymer nanocomposites (NanoMine) and mechanical metamaterials (MetaMine).
MDF	Data-driven materials research, including Experimental and Computational data	Crystalline Solids, Organic Molecules, Polymers, Alloys, Metal-Organic Frameworks (MOFs), Nanocomposites, Energy Materials, Hierarchical Materials, Metamaterials	XRD, Neutron Diffraction, Synchrotron X-ray Computed Tomography, SAXS/WAXS, FTIR, Raman, UV, XAS, TEM, SEM, AFM, DSC, TGA, DFT, MD, ML	Electronic, Thermodynamic, Mechanical, Structural, Chemical, Optical, Magnetic, Other Properties	MDF Forge, MDF Connect Client, Toolbox, Web Interface, Foundry-ML	Search-Data Publish-Data Video-Publish-Data	MDF Development Team including Ben Blaiszik, Logan Ward, Kyle Chard, Ian Foster	University of Chicago, Argonne National Laboratory, National Institute of Standards and Technology (NIST)	650 +	Yes	MDF is an open-source, free-to-use platform for materials science, offering data publication and discovery services.
Topological Materials Database	Materials Science based on their Topological Properties	Crystalline solids, Topological insulators, Dirac semimetals, Magnetic topological materials, Perovskites, skutterudites, and oxides	DFT, MBPT, GW, TDDFT, Topological Quantum Chemistry, Phonon, DFPT, MD, ML, XRD, ARPES, STM, AFM, CVT	Electronic, Thermodynamic, Hall effect, Magnetoresistance, Topological properties, Superconductivity, Magnetic, Thermoelectric, Catalytic	Web-based Interface, Search Interface	Search-Materials Get-CSV-2D-Materials Topological-Phonon-Database Topological-Magnetic-Database	TMD Development Team including Barry Bradlyn, L. Elcoro, Jennifer Cano, M. G. Vergniory	MPI Halle and Dresden, Germany, University of the Basque, Princeton University, New Jersey, USA, Chongqing University, China	38184 +	Yes	Topological Materials Database is a free, partially open-source platform cataloging topological materials, including insulators, semimetals, and magnetic materials, based on topological quantum physics and chemistry.
ROD	Raman Spectroscopy Data for Crystalline Materials	Crystalline solids, Minerals, Synthetic crystals, Compounds from COD	DFT, Phonon, DFPT, XRD, EDX, Raman Spectroscopy	Crystal structures, Lattice parameters, Chemical, Electronic, Vibrational, Raman spectra	Web-based Interface	ROD-Resources Search-Data Contribute-Data Deposite-Publication-Data	A collaborative effort under the European Union's Horizon by Lahfid Abdeltif, Mohamed-Ramzi Ammar and others	Raman Open Database (ROD) is part of the SOLSA project	1133 +	Yes	Raman Open Database (ROD) is a free, public-domain database hosting 1133 Raman spectroscopy and crystallographic datasets for crystalline materials, licensed under CC0.
The Perovskite Database Project	Computational & Experimental Materials Science, Renewable Energy	Perovskites	DFT, DFPT, High-throughput, ML, XRD, SEM, EDX, PL,	Electronic, Optical, Spectroscopic, Formation energy, Power conversion efficiency	Interactive Graphics, Download App, Open-Source Code	Resources Download-Data Upload-Data	PDP Team including Prof. Eva Unger and Prof. T. Jesper Jacobsson	Helmholtz-Zentrum Berlin (HZB) and supported by MaterialsZone and GRECO	42400 +	Yes	The Perovskite Database, initiated is an open-access database of perovskite solar cell devices, adhering to FAIR principles to enable researchers to explore, upload, and analyze data for advancing photovoltaic technology.
HTEM	Experimental Materials Science, Renewable Energy, and Data Science	Inorganic thin-film materials, Metal oxides, Metal chalcogenides, Metal nitrides, Metal alloys	High-throughput, ML, XRD, XRF, UV-Vis Spectroscopy, High-throughput characterization	Electronic, Optical, Spectroscopic, Crystal structure, Chemical, Thin-film morphology,	Web-Based Interface, Data Visualization Tools, API Access	Video-tutorial Search-Materials Filter-and-sort	HTEM has been developed by Caleb Phillips and Andriy Zakutayev and others	National Renewable Energy Laboratory (NREL)	320000 +	Yes	HTEM DB aims to discover new materials with valuable properties by sharing extensive, high-quality experimental data from NREL's high-throughput experiments.
Materials Database	Materials Science, Computational Science, and Renewable Energy	Thin-film semiconductors, Photovoltaic materials , Metal oxides, Metal chalcogenides, Organic semiconductors, Perovskite, Energy materials	DFT, TDDFT, GW, DFPT, High-throughput, ML	Electronic, Optical, Spectroscopic, Crystal structure, Chemical, Power conversion efficiency, Electrochemical, Catalytic	Web-Based Search Interface, Pylada Environment	Data-Resources Search-and-Download-Data	NRELMatDB Development Team	National Renewable Energy Laboratory (NREL)	10000 +	Yes	NRELMatDB is an open-access database of computed material properties using high-throughput first-principles methods to support materials discovery for renewable energy applications
Catalysis-Hub	Materials Science, Computational Chemistry, and Catalysis	Metal surfaces materials, Reactant molecules, Energy materials, Catalytic materials	DFT, Energy Minimization, Chemical Structure Standardization, Reaction Pathway	Electronic, Chemical, Electrochemical, Catalytic, Reaction ad Activation Energies	Web Interface, Python API (CatHub), GraphQL API	Tutorial-GitHub Search-reactions Publications-and-Datasets Upload-Datasets	SUNCAT Center for Interface Science and Catalysis Team	SUNCAT Center for Interface Science and Catalysis and SLAC National Accelerator Laboratory, Stanford University	100000 +	Yes	Catalysis-Hub is an open-access database DFT-calculated reaction energies on catalytic surfaces, aim to accelerate the discovery of catalysts for sustainable energy applications.
BEAST DB	Computational Chemistry, Materials Science, and Electrochemistry, focused on Catalysis and Energy Storage Applications	Metals and Alloys, Transition Metal Oxides, Chalcogenides, Intermetallics and Nitrides, Semiconductors, Electrolytes and Interfaces	DFT, MBPT, GW, Solvation Models, Monte Carlo, MD, ML	Electronic, Thermochemical, Surface and Interface, Electrochemical, Structural, Photoelectrochemical, adsorption, Catalytic, Chemical, Properties	Web-Based Interface, Visualization Tools, API Access, Integration with NREL Tools	Adsorbates-Search Reactions-Search	BEAST DB Team with contributions from NREL	National Renewable Energy Laboratory (NREL) and others	10000 +	Yes	B eyond-DFT E lectrochemistry with A ccelerated and S olvated T echniques Database (BEAST DB) is an open-access computational electrochemical database, utilizing DFT and advanced methods to deliver adsorption and reaction energies for catalytic surfaces, aiding catalyst discovery in energy storage and conversion.

Created by Manoar Hossain