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.
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.
An application for semi-empirical quantum chemistry calculation. Special emphasis is placed on molecular dynamics simulations, and is able to run efficiently on large-scale cluster computer systems using OpenMP/MPI hybrid parallelism. The code is still under development, but the source code is distributed freely under the GPL license.
An open-source application for molecular modeling and visualization. This application supports data formats of Gaussian, GAMESS, ADF, and Molden, and has various options for drawing such as orbital, electron density, solvent accessible surface, van der Waals radii, and so on. It implements high-speed and high-quality rendering technology, and runs on Windows, Mac, and Linux.
Payware for first-principles quantum chemical calculation. This application performs molecular orbital calculation based on Hartree-Fock approximation, density functional method, and post-HF methods such as MP, f12, multi-configuration SCF, and coupled cluster method. It also implements calculation by path-integral instanton, quantum Monte Carlo, and density-matrix renormalization group method.
An open-source application for semi-empirical quantum chemical calculation based on NDDO (neglect of diatomic differential overlap) approximation. This program calculates, for a given molecule or a crystal, molecular orbits and atomic forces, as well as vibration spectra, thermal quantities (heat of formation etc.), isotopic exchange effect, force constant, and so on. It can also treat radicals and ions.
A support application for preparing input files of molecular dynamics calculation. This application supports manual input of atomic coordinates and bond informations, reading files of protain structure database, and editing data by graphical user interface. It also implements various functions such as addition of hydrogen atoms and composition of data. and can treat a large number of atoms using only a moderate memory cost.
An application for molecular science simulation. This application covers not only traditional simulation methods implemented in existing applications but also a number of novel methods for quantum chemical calculation. It can perform ab-initio electronic state calculation for a few thousands atoms/molecules as well as trace calculation of transition states in chemical reaction for a few hundreds atoms/molecules. It can also perform high-efficient massively parallel computing on large-scale parallel computers such as the K-computer.
OCTA is an integrated simulation system for soft materials developed by the joint project of industry and academia funded by Ministry of Economy, Trade and Industry(METI), Japan. OCTA consists of four simulation engines named COGNAC(Molecular dynamics simulation), PASTA(rheology simulation), SUSHI(mean field theory), MUFFIN(continuum theory) and a simulation platform (GOURMET).
An open-source application for first-principles calculation based on pseudo- potential and real-space basis. It performs electronic-state calculation such as band calculation of solids and structure optimization for a variety of physical systems. The method of time-dependent density functional theory (TDDFT) is implemented, which allows simulation of dynamical phenomena with real-time evolution of electronic states, such as chemical reaction and electronic response to time-dependent external fields. Comes with detailed tutorials and comprehensive manuals.