A fee-charging structure database of organic materials crystal structures. Three-dimensional structure data of small molecules and metal-organic crystals determined by the X-ray diffraction measurement can be downloaded. The data are compiled and distributed by the Cambridge Crystallographic Data Centre (CCDC).
An open-access database of crystal structures. This database includes structural data of organic, inorganic, metal-organic compounds and minerals. At the end of 2017, this database contains about 400,000 entries. Three-dimensional structures of crystals can be viewed by GUI on the web.
A results database of first-principle calculation for material science. This database provides numerical data of crystal structures, band structures, thermodynamic quantities, phase diagrams, magnetic moments, and so on. This site is maintained by a research group of MIT, and has extensive data of materials related to lithium battery. In addition to a user interface based on web browsers, an http-based API is also provided to enable user-defined material screening. This database can be used without charge after registration.
A results database of first-principle calculation for material science. This database provides numerical data of crystal structures, band structures, thermodynamic quantities, phase diagrams, magnetic moments, and so on. This site is maintained by a research group of Duke University, and in particular, has extensive data of Heusler alloys. In addition to a user interface based on web browsers, an http-based API is also provided to enable user-defined material screening. This database can be used without charge after registration.
A database of structures and properties for various materials including polymers and inorganic substances. This database is maintained by National Institute of Materials Science (NIMS), and provides crystal structures, various physical properties, and phase diagrams for material science via a user interface based on web browsers. This database also provides calculation results of phase diagrams and electronic structures. This database can be used without charge after registration.
A commercial database of inorganic crystal structures. This database is run by FIZ Karlsruhe. 181,000 crystal structure data are registered as of March 2016. 6,000 crystal structure data are added per year on average, and data are updated twice per year based on data in published scientific journals.
A payware for modeling and visualizing molecules. This software includes a standard editor, ChemDraw, and can perform modeling from chemical structural formula. It implements structure optimization and molecular dynamics by molecular mechanics, and provides useful GUIs for MOPAC, Jaguar, GAMESS, and Gaussian. It can also perform spectroscopy analysis. It is included in high-end packages such as ChemBioOffice and ChemOffice.
Payware for the ab-initio quantum chemical calculation. This application preforms high-speed electronic structure calculation by introducing the RI approximation, and evaluates not only ground states but also excited states by various methods such as full RPA, TDDFT, CIS(D), CC2, ADC(2). It can also be used for evaluation of spectra data of infrared(IR), visible(Vis)/ultraviolet(UV), Raman, and circular dichroism spectroscopy.
An application for first-principles calculation based on density functional theory. This application is included in Material Sudio, and can evaluate electronic states and properties of various physical systems such as molecules, atomic clusters, crystals, and solid surfaces based on the all-electron method and the pseudopotential method. It can also be applied to evaluation of the chemical reaction such as catalysis and combustion reaction, and is optimized for large-scale parallel computing.
A unified application for soft materials simulation. This is a commercial application based on OCTA, and includes modeling/analysis tools for individual simulation engines, use-case databases, tools for structure-property relationship analysis as well as basic functions of OCTA. In particular, VSOP, an original solver for molecular dynamics, is added for fast simulation by MPI parallel computing.