An application for the single-crystal analysis and the Rietveld analysis used in X-ray and neutron diffraction experiments. This application determines crystal structure models of materials from X-ray and neutron diffraction data on single-crystal and powder samples. It has been developed based on Python. Graphical user interface (GUI) can be used.
A tool to extract numerical data from graphs in pictures. Operations of GSYS is based on the GUI and it is easy to generate the numerical data from the given graph.
A piece of software for obtaining crystal structure and visualizing three-dimensional data that runs on Windows, Linux, and Mac OS X platforms. It can handle 30 structure data formats and 17 volumetric data formats for input, and 13 structure data formats and 6 volumetric data formats for output. It is distributed free of charge in binary format for noncommercial purposes.
Integrated applications for quantum chemical, molecular dynamics, and first-principles calculations. Users can perform all the operations necessary for simulation by mouse operation, from creating input files, to performing calculations, to analyzing and displaying results. It supports open source software such as GAMESS, NWChem, Gromacs, LAMMPS, Quantum ESPRESSO and OpenMX, as well as industry-standard software such as MOPAC and Gaussian.
A program package for electronic state calculations based on two-component relativistic quantum chemical theories. Several schemes and algorithms, which are specialized in calculations of molecules containing heavy elements, have been implemented. Single-point energies for ground and excited states, geometry optimizations, and molecular properties are available. Furthermore, the package can perform accurate calculations for molecules including many heavy atoms such as metal clusters with practical computational cost.
A numerical library for machine learning. Various functions on machine learning (including supervised learning and unsupervised learning) are implemented in this package. Complex network can be expressed in a simple form by using data flow graphs. Efficient CPU/GPGPU parallel computation is supported to realise efficient operation on large scale data.
A MATLAB function for the contraction process of a tensor network. It takes as input a tensor network and a contraction sequence describing how to contract the network to a single tensor or number. It returns a single tensor or number as output. This function can be obtained by downloading the preprint source.
DDMRG (DynamicalDMRG) is a program for analyzing the dynamical properties of one-dimensional electron systems by using the density matrix renormalization group method. It simulates excited or photo-induced quantum phenomena in Mott insulators, spin-Peierls materials, organic materials, etc. Parallel computational procedures for linear and non-linear responses in low dimensional electron systems and analyzing routines for relaxation processes of excited states induced by photo-irradiation are available.
This software is for constructing inter-atomic force fields that mostly fit the results of ab-initio calculations, using multi-canonical molecular dynamic simulations. Various potential functions such as silicon, ionic crystal, and water have been pre-installed, and the user’s potential function can also be used. The default ab initio calculation solver is xTAPP and other calculation libraries are also applicable.
An application for electronic structure calculations and molecular dynamics simulations based on tight-binding approximation. By the Krylov subspace method, this application performs order-N electronic state calculation for large physical systems including a large number of atoms. It also supports massively-parallel computation using MPI/openMP hybrid parallelism, and has demonstrated calculation of 10^7-atom simulation on the K Computer.