The 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 moreStandard data sets used for the calibration of computational results have been extremely useful for the development of electronic structure methods and their application to areas such as thermochemistry1–3 as well as non-covalent interactions4,5. To our knowledge, the field of organic photovoltaics, specifically as it pertains to high-throughput virtual screening, …
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 moreThe molecular dynamics (MD) datasets in this package range in size from 150k to nearly 1M conformational geometries. All trajectories are calculated at a temperature of 500 K and a resolution of 0.5 fs. The molecules have different sizes and the molecular PESs exhibit different levels of complexity. The energy …
read moreANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules.
read moreComputational de novo design of new drugs and materials requires rigorous and unbiased exploration of chemical compound space. However, large uncharted territories persist due to its size scaling combinatorially with molecular size. We report computed geometric, energetic, electronic, and thermodynamic properties for 134k stable small organic molecules made up of …
read moreDataset that perform high-throughput density functional theory (DFT) calculation of optoelectronic properties (electronic bandgap and frequency dependent dielectric function) using OptB88vDW (OPT) and Tran-Blaha modified Becke Johnson potential (MBJ) potential. This data is distributed publicly through JARVIS-DFT database that we had in our databases.
read moreThe dataset contains STM Wannier tight binding Hamiltonians for 3D and 2D materials.
read moreThe dataset contains metadata for JARVIS-DFT data for 2D materials. Similar properties as 3D materials.
read moreThis Dataset is about the Density functional theory section of JARVIS (JARVIS-DFT) consists of thousands of VASP based calculations for 3D-bulk, single layer (2D), nanowire (1D) and molecular (0D) systems. Most of the calculations are carried out with optB88vDW functional. JARVIS-DFT includes materials data such as: energetics, diffraction pattern, radial …
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