The database contains the results of high throughput screenings of metal organic frameworks with the goal of finding materials that will be helpful for gas separations like Xe/Kr Co2 adsorption etc. The database provides a way to share data with other researchers in an easily accesible json format that was …
read moreMaterials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts (1) archival and dissemination services for raw and curated data, together with their provenance graph, (2) modelling services and virtual machines, (3) tools for data …
read moreNOMAD Repository and NOMAD Tools (= NOMAD Services, Services) are managed by [MPCDF and FHI on behalf of Max-Planck-Society] for hosting, organizing, sharing, visualizing and analyzing materials data. Also other sites can provide the Services. Their aim is to provide a platform for granting access to materials data (= Content) …
read moreThe OQMD is a database of DFT calculated thermodynamic and structural properties of 1,022,603 materials, created in Chris Wolverton's group at Northwestern University. High-throughput density functional theory (HT DFT) is fast becoming a powerful tool for accelerating materials design and discovery by the amassing tens and even hundreds of thousands …
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 moreThe database contains structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 4000 two-dimensional (2D) materials distributed over more than 40 different crystal structures. The properties are calculated by density functional theory (DFT) and many-body perturbation theory ( and the Bethe- Salpeter Equation for around 300 materials) as implemented …
read moreThe Harvard Organic Photovoltaic Dataset (HOPV15) presented in this work is a collation of experimental photovoltaic data from the literature, and corresponding quantum-chemical calculations performed over a range of conformers, each with quantum chemical results using a variety of density functionals and basis sets. It is anticipated that this dataset …
read moreExperimental and computed (quantum mechanics) thermochemical data for a selected set of 2069 gas-phase atoms and small molecules. Tools for comparing experimental and computational ideal-gas thermochemical properties. Vibrational Frequencies, Rotational Constants, Electric Dipole, Electric Quadrupole, Polarizabilities Molecules in the CCCBDB mostly have the following constraints: Well-established experimental heat of formation. …
read moreThousands of chemical substances exist in the world, but only a small fraction of these have been adequately assessed for their potential toxicity to humans. The Toxicology in the 21st Century program, or Tox21, is a unique collaboration between several federal agencies to develop new ways to rapidly test whether …
read moreorm. enthalpies 367,370 band structures 243,465 Bader charges 6,446 elastic properties 6,461 thermal properties 1,737 binary systems 363,732 binary entries 30,266 ternary systems 2,594,493 ternary entries 150,658 quaternary systems 452,268 quaternary entries
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