Elastic is a set of python routines for calculation of elastic properties of crystals (elastic constants, equation of state, sound velocities, etc.). It is implemented as a extension to the Atomic Simulation Environment (ASE) system. There is a script providing interface to the library not requiring knowledge of python or ASE system.
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 open-source numerical library for machine learning. Using other machine learning numerical libraries (TensorFlow, CNTK, Theano, etc.), users can construct neural networks by relatively short codes. Since a number of methods in machine learning and deep learning are implemented, users can try state-of-the-art methods easily. This package is written by Python.
An application for first-principles calculation based on density functional theory (DFT) optimized for X-ray spectroscopy analysis. Theoretical prediction and data fitting for X-ray spectroscopy such as XANES(X-ray absorption fine structure), XMCD(X-ray magnetic circular dichroism), RXD(resonant X-ray diffraction) can be preformes. This application employs a fully relativistic LSDA calculation based on the finite element method, and also supports the LDA+U method and the TD-DFT calculation.
An application for three-dimensional visualization with the ray tracing method. This application can visualize arbitrary positions and shapes of objects such as spheres and cubes. It can visualize three-dimensional data obtained from computational fluid dynamics etc. by volume rendering. It can also be used for simple three-dimensional graphical simulator with macro functions.
C ++ / Python library for simulation of quantum computer. Users can perform simulations of quantum circuits constructed from variational quantum circuits and noisy quantum gates for the development of NISQ devices. It also supports OpenMP and GPU parallelization.
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.
Open-source package for molecular dynamics simulation designed for biological macromolecules. This package can perform molecular dynamics simulation of biological macromolecules such as proteins, lipids, and nuclear acids as well as solutions by controlling temperature and pressure. This package can treat long-range interaction and free energy, and is designed for parallel computing.
A tool for performing quantum many-body simulations based on dynamical mean-field theory. In addition to predefined models, one can construct and solve an ab-initio tight-binding model by using wannier 90 or RESPACK. We provide a post-processing tool for computing physical quantities such as the density of state and the momentum resolved spectral function. DCore depends on external libraries such as TRIQS and ALPSCore.
An application for first-principles calculation based on the all-electron method. This application implements not only normal electronic state calculation (band calculation) but also a quasi-particle GW method for self-consistent (or one-shot) calculation of excitation spectrum and quasi-particle band. Combining with dynamical mean-field theory, self-consistent calculation including many-body effect can also be performed.