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Website: https://materialsproject.org/
Description: Funded by the U.S. Department of Energy, the Materials Project is a massive open-source materials database developed to accelerate materials discovery using supercomputers and high-throughput first-principles calculations. It contains data on the structure, electronic, thermodynamic, and mechanical properties of over 140,000 materials, covering elements, alloys, oxides, and semiconductors. The Materials Project not only offers data downloads but also provides powerful online analysis tools, such as phase diagram generation, Pourbaix diagram plotting, and band structure analysis. These tools enable researchers to explore material properties in depth, predict material behavior, and design new materials and devices.
2. Open Quantum Materials Database (OQMD)![]()
Website: http://oqmd.org/
Description: OQMD is an open-source database focused on quantum materials, with an emphasis on the thermodynamic and structural properties of inorganic crystalline materials. It contains data on over 1.2 million materials, including formation energies, lattice parameters, and elastic constants, all derived from density functional theory (DFT) calculations. OQMD provides a comprehensive and reliable platform for researchers to search, compare, and analyze the properties of various inorganic crystalline materials, deepening their understanding of materials and providing theoretical guidance for the design of new materials.
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Website: http://aflowlib.org/Description: AFLOWLIB is a highly automated materials database that combines first-principles calculations and machine learning techniques to automatically predict and analyze various material properties. It contains a vast amount of data on the structural, electronic, optical, and magnetic properties of materials. AFLOWLIB also offers convenient material design tools such as structure prototype searching and property prediction. Due to its automated workflow, AFLOWLIB boasts rapid data updates, providing the latest data support for materials science research and keeping researchers abreast of the latest developments in the field.
4. Open Catalyst Project
Website: https://opencatalystproject.org/Description: The Open Catalyst Project is an open-source database released by Meta, designed to accelerate the discovery and development of catalysts. It contains the results of over 1.4 million density functional theory (DFT) calculations of catalyst-adsorbate reactions, covering a wide range of materials and reaction conditions. The Open Catalyst Project offers not only DFT calculation data but also tools for machine learning model training and evaluation, such as data preprocessing tools and model evaluation metrics. This provides comprehensive data and tool support for catalyst research, promising to advance research and applications in the field of catalysis.
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