Payware for quantum chemical calculation based on the density functional theory. This application supports relativistic effects needed in treatment of transition-metal complexes and heavy elements, and can also treat effect of solvents with the method of COSMO and 3D-RISM. In addition to ordinal optical spectra, it can evaluate various spectra data such as NMR, atomic vibration, electron spin resonance, and nuclear quadrupole resonance (NQR).
An application for multi-purpose structure analysis based on a finite-element method. This application can analyze static properties, dynamic response, and vibration response. It also can calculate nonlinear dynamics of thermal transport and stress/strain of structures. It implements various numerical algorithms and user can choose an appropriate algorithm to solve the problems. It supports parallel processing and has user customization option by its original program language.
An open-source application for micromagnetic simulation from an atomic scale to an micro-meter scale. This application can perform dynamical simulation of spins and phase-space search based on a Monte Calro method. This application can also treat complex systems such as antiferromagnets and alloys. The code is written in object-oriented programing, and is optimized for efficient parallel computing.
An open-source application for the first-principles calculation by the all-electron calculation method based on plane wave bases. In addition to standard methods (LDA, GGA, etc.), the LDA+U method, treatment of spin-orbit interaction (noncolinear magnetism), and calculation of phonons are supported. Hybrid parallel computing by OpenMP and MPI is also supported.
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 translating chemical structure format files. More than 110 formats are supported. This application is actively being developed taking into account use and construction of database and application to infomational technology in chemistry (chemoinformatics). A graphical user interface is alsp provided for Windows.
An interface package to use Torch (the open-source numerical library for machine learning) from Python. Users can easily implement deep learning based on neural networks, and can use various state-of-the-art methods. This package supports GPGPU parallel computation, and realises high-speed operation. A front-end interface for C++ is also prepared.
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.
PAICS is a program of quantum chemical calculation. In this program, fragment molecular orbital (FMO) method is adopted, by which large molecules including biomolecular systems can be treated with several quantum chemical approaches including HF and MP2 methods. At the same time, PaicsView has been developed, which is a supporting program for making input files and analyzing calculation results.
A general-purpose open-source application for classical molecular dynamics simulation, distributed under the GPL license. This package can perform molecular dynamics calculation of various systems such as soft matters, solids, and mesoscopic systems. It can be used as a simulator of classical dynamics of realistic atoms as well as general model particles. It supports parallel computing through spatial divisions. Its codes are designed so that their modification and extension are easy.