A Python library for manipulating symmetry operations and automatically generating symmetry-adapted multipole basis (SAMB) based on crystallographic point and space groups. By using QtDraw, users can also visualize the output of this library.
A program package for physical properties related to magnetism. This application can evaluate various physical quantities of magnetics such as crystal fields, magnetic structures, thermodynamic quantities (magnetization, specific heat, etc.), and magnetic excitation. This package can also perform fitting analysis of neutron diffraction experiments and resonant X-ray diffraction experiments, and is helpful to experimentalists.
Open source Python package for data mining of materials. It can extract data from more than dozens of databases, perform preprocessing and visualization of extracted data. By combining machine-learning tools such as scikit-learn, users can build machine-learning models with descriptors created from the extracted data.
MDACP (Molecular Dynamics code for Avogadro Challenge Project) is an efficient implementations of classical molecular dynamics (MD) method for the Lennard-Jones particle systems. MDACP Ver. 1.xx adopts flat-MPI and Ver. 2.xx adopts MPI+OpenMP hybrid parallelization.
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.
An open-source application for the electromagnetic field simulation based on the finite-difference time-domain (FDTD) method. Time-evolution of the electromagnetic field in the system written by 1-, 2-, and 3-dimensional orthogonal coordinates and cylinder coordinates can be calculated under various boundary conditions and spatial dependence of permittivity and permeability. The main programs are written by C++, and can be called from Python scripts.
An open-source application for micromagnetic simulation optimized for general-purpose computing on GPU. This application can calculate spatial distribution of magnetization with speed of more than 100 times compared with CPU calculation. This application can also treat the RKKY interaction, effect of spin injection, and Voronoi diagrams. It supports remote computing using its web-GUI system.
Commercially-available free software for Computer-Aided Drug Development. It includes programs for compound database, protein-compound docking, structure-based drug screening, ligand-based drug screening, protein-ligand binding site prediction, molecular editor, physical property prediction, synthetic accessibility prediction, thermodynamic calculation including multi-canonical dynamics, and molecular dynamics simulations with and without acceleration using GPUs and MPI parallelization.
An open-source application for molecular dynamics to simulate biopolymers such as proteins and nuclear acids. This application can perform high-speed molecular dynamics simulation by hybrid parallel computing maintaining high-accuracy energy conservation. This application also support high-speed calculation of long-range interaction based on the particle mesh Ewald method. The code is released under GPL lisense.
A collection of C++ interfaces for simulation of mesoscale properties based on grid data. By using provided header files, one can easily construct programs for simulation of various phenomena such as solidification, crystal growth, and spinodal decomposition, based on a Monte Carlo method, cellar automaton, and a phase-field method. This interface supports parallel computing by MPI, and also provides converters of output files for visualization software such as ParaView.