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 graphical user interface (GUI) program for pre- and post-processing for the DFT package SIESTA. It allows visualizing band structures and density of states obtained by SIESTA and editing atom configurations. Structure data can also be output in input file formats compatible with other DFT packages such as VASP, CRYSTAL, and Quantum ESPRESSO.
An application program for lattice dynamics calculation of molecules, surfaces, and solids in various boundary conditions. It lays emphasis on analytic calculation of lattice dynamics while it can perform molecular dynamics simulation as well. It supports various force fields to treat ionic materials, organic materials, and metals. It also implements analytic derivatives of the second and third order for many force fields.
H-wave is a Python package for performing unrestricted Hartree-Fock (UHF) calculations and random phase approximation (RPA) calculations for itinerant electron systems. H-wave supports UHF calculations both in real- and wavenumber-spaces. H-wave supports one-body and two-body interactions in the Wannier90 format as inputs for H-wave, and thus users can solve ab initio effective Hamiltonians derived from Wannier90/RESPACK calculations based on UHF and RPA methods.
An open-source multi-purpose application for modeling and visualizing molecules (biomolecules, in particular). This application has been developed for multi-scale molecular simulation, and also provides a simple GUI for AMBER and Gaussian. It also implements exchange of protein residues and the Pathways model for the electron transfer in proteins. It calls rasmol for visualization of atoms and molecules.
An open-source application for first-principles calculation utilizing all-electron method. This application produces band structure and allows structure relaxation by high-accuracy electronic structure calculations based on linearized augmented plane wave (LAPW) method for a wide range of systems. It is suited to magnetic materials, and can deal with relativistic effects such as the spin-orbit interaction.
A Python package for extracting structural features from point cloud and image data using the mathematical framework of persistent homology. In the field of materials science, it is used to characterize structural differences between liquids and glasses, as well as for dimensionality reduction of microscope images. It is also useful for obtaining structural descriptors for machine learning.
An open-source multi-purpose application for many-particle simulation. This application prepares various kinds of statistical methods and potentials, and can perform simulation of rigid-body mechanics, Langevin dynamics, dissipative-particle dynamics, nonequilibrium molecular dynamics, and so on. It prepares python scripts for production of initial conditions, job submission, and analysis of results.
An open-source application for quantum chemical calculation. This application can perform quantum chemical calculation based on the Hartree-Fock method and the density functional method. The code is developed on the emphasis of readability and flexibility, and can be called from Python scripts. Quantum chemical calculation based on two-electron wave functions (geminals) is also possible.