A database of computed physical properties of minerals. The database provides the crystal structure, the parameters of the calculations, the dielectric properties, the Raman spectra with both peak positions and intensities and the infrared spectra with peak positions for minerals. The calculations are performed within the framework of the density-functional …
read moreThe Open Quantum Materials Database (OQMD) is a high-throughput database currently consisting of nearly 300,000 density functional theory (DFT) total energy calculations of compounds from the Inorganic Crystal Structure Database (ICSD) and decorations of commonly occurring crystal structures. To maximise the impact of these data, the entire database is being …
read moreHarnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials.
read moreThis work provides a curated database of experimental and calculated hydration free energies for small neutral molecules in water, along with molecular structures, input files, references, and annotations. We call this the Free Solvation Database, or FreeSolv. Experimental values were taken from prior literature and will continue to be curated, …
read moreJARVIS (Joint Automated Repository for Various Integrated Simulations) is a repository designed to automate materials discovery and optimization using:Classical force-field,Density functional theory,Machine learning calculations and Experiments.
read moreTopological Materials Database is a place to search and download a compound and gives topological indices.
read moreScholarSphere is an institutional repository managed by Penn State University Libraries. Anyone with a Penn State Access ID can deposit materials relating to the University’s teaching, learning, and research mission to ScholarSphere. All types of scholarly materials, including publications, instructional materials, creative works, and research data are accepted.
read moreThis page contains links to ThermoML files, which represent experimental thermophysical and thermochemical property data reported in the corresponding articles published by major journals in the field
read moreThe NIMS Materials Database (MatNavi) aims to contribute to the development of new materials and the selection of materials. MatNavi includes Polymer DB (chemical structures, polymerization, processing, physical properties, NMR spectra, etc.), Inorganic MaterialDB (crystal structures, phase diagrams, physical properties, etc.), Metallic Material DB (density, elastic constants, creep characteristics, etc.) …
read moreThe organic materials database is an open access electronic structure database for 3-dimensional organic crystals, developed and hosted at the Nordic Institute for Theoretical Physics – Nordita. It provides tools for search queries based on data-mining and machine learning techniques. The universal features provided on our web interface facilitate the …
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