The structure database of small molecules and metal-organic molecular crystals based on X-ray and neutron diffraction experiments collected by the Cambridge Crystallographic Data Centre
read moreThe structure database of small molecules and metal-organic molecular crystals based on X-ray and neutron diffraction experiments collected by the Cambridge Crystallographic Data Centre
read moreThe structure database of small molecules and metal-organic molecular crystals based on X-ray and neutron diffraction experiments collected by the Cambridge Crystallographic Data Centre
read morehttps://materialsproject.org/, read the Documentation.
read moreAll the spectra (only K-edge XANES currently) were computed using the FEFF code. For each structure, spectra were computed with each symmetrically unique site in the structure as the absorbing site. The workflow used for the calculations can be found in the open source comprehensive materials science workflow package, Atomate …
read moreopen-access collection of crystal structures, band gaps and atomic partial charges predicted by machine learning. We describe a first open-access database of experimentally investigated hybrid organic–inorganic materials with a two-dimensional (2D) perovskite-like crystal structure. The database includes 515 compounds, containing 180 different organic cations, 10 metals (Pb, Sn, Bi, Cd, …
read moreBinding MOAD Statistics 38702 Protein-Ligand Structures 14324 Binding Data 18939 Different Ligands 10500 Different Families What is Binding MOAD? We have created a subset of the Protein Data Bank (PDB), containing every high-quality example of ligand-protein binding. Hence, we call it the Mother of All Databases (MOAD). Binding MOAD's goal …
read moreThe aim of the PDBbind database is to provide a comprehensive collection of experimentally measured binding affinity data for all biomolecular complexes deposited in the Protein Data Bank (PDB). It provides an essential linkage between the energetic and structural information of those complexes, which is helpful for various computational and …
read moreThis resource is powered by the Protein Data Bank archive-information about the 3D shapes of proteins, nucleic acids, and complex assemblies that helps students and researchers understand all aspects of biomedicine and agriculture, from protein synthesis to health and disease. As a member of the wwPDB, the RCSB PDB curates …
read moreThe Quantum MOF (QMOF) Database is a publicly available dataset of quantum-chemical properties for metal–organic frameworks (MOFs) and coordination polymers derived from high-throughput periodic density functional theory calculations.
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