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.
Software for first-principles calculation based on pseudo-potential and plane-wave basis. This software performs electronic-state calculation of various systems by density functional theory, and can treat structure optimization, excited-state analysis, and so on. This software can be applied to many physical phenomena such as catalysis reaction, calculation of phase diagram, etc. There are many users of this payware in the world.
A general-purpose application for molecular dynamics simulation equipped with many tools. This package was originally developed for biomolecules (peptides, proteins, nuclear acids, etc.), and the current version can perform molecular dynamics simulation for various systems such as solutions, crystals, membranes, and so on. It supports several sampling methods and calculation of free energy. It also supports various computing environments including both serial and parallel computers.
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.
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.
An application for simulating microstructures of alloys based on a phase-field method. This application can treat various problems in multi-component alloy systems such as solidification, solid-phase transition, and dynamics of crystal growth. Any required thermodynamic quantities can be obtained by calculating phase diagram or by direct coupling to the thermodynamic data calculated by other application.
An application for ab initio quantum chemical calculation. This application performs electronic structure calculation of molecules by the Hartree-Fock, density functional, many-body perturbation, configuration interaction theories, and so on. This application is free only for academic use in United Kingdom. Although it histrically shares core programs with GAMESS-US, different functions have been added in later development.
An application for ab initio quantum chemical calculation. This application can calculate ground states and excited states of molecules by the SCF/DFT, the CASSCF/RASSCF, and the CASPT2/RASPT2 method. It is architected especially for obtaining potential energy surfaces of excited states, and maintains high-speed, high-accuracy, and robust open codes.
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.
An application for evaluating thermodynamic quantities and phase diagrams of alloys and compounds. This application can calculate thermal-equilibrium phase diagrams and thermodynamic quantities of alloys and compounds in combination with databases, and can be utilized for evaluation and prediction of physical properties in materials science and metallurgy. It supports various models of thermodynamics, and also includes useful tools for plotting phase diagrams.