An open-source application for visualization of crystal structures and grid data that runs on most UNIX and UNIX-like platforms. This application can visualize calculation results from the following electronic structure packages: GAUSSIAN, CRYSTAL, Quantum Espresso (PWscf), WIEN2k, FHI98MD. Three-dimensional data such as electron densities and local potentials as well as Fermi surfaces can be visualized using this application.
An open-source application for modeling, visualization, and analysis of biomolecule systems such as proteins, nuclear acids, and lipid bilayers. This application visualizes biomolecules by reading Protein Data Bank (PDB) files. It supports various options in rendering and coloring of molecules, and also can animate the result of a molecular dynamics simulation.
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.
An open-source application for visualization developed for input and output of GAMESS. This application supports various types of input formats such as GAMESS, XYZ, MolDel, pdb, and CML as well as input by GUI and the Z-matrix format. It can visualize molecular orbitals, electron densities, electrostatic potentials, and normal modes, and can output results into various formats.
An application for prediction of stable and metastable structures from a chemical composition. This application applies the revolutionary algorithm to structure prediction by using various external energy calculators (VASP, GULP, Quantum Espresso, CASTEP).
An open-source application for high-accuracy electronic-state calculation based on the variational Monte Carlo method and the diffusion Monte Carlo method. Although its computational cost is high, physical properties of atoms and small molecules in the ground states and excited states are calculated with very high accuracy. Includes an application program that generates input files from output of other packages for quantum chemical calculation, such as GAMESS, Gaussian, etc.
Code for unfolding first-principles electronic energy bands calculated using supercells into the corresponding primary-cell Brillouin zone. It uses maximally-localized Wannier functions calculated using Wannier90.
A simple open-source application for visualization compatible to Protein Data Bank (PDB) format. This application also supports other formats such as Sybyl, Molden, Mopac, and CHARMM. It is a pioneering piece of software as an interactive PDB viewer.
A unified wrapper library for sequential and parallel versions of eigenvalue solvers. Sequential versions of dense-matrix diagonalization (LAPACK), parallel versions of dense-matrix diagonalization (EigenExa, ELPA, ScaLAPACK, etc.), and sequential/parallel versions of sparse-matrix diagonalization (SLEPc, Trilinos/Anasazi, etc.) can be installed quickly, and can be called from user’s program easily. Physical quantities written by eigenvalues or eigenvectors can also be evaluated by both sequential and parallel computation.
RSPACE is a first-principles code package based on a real-space finite-difference pseudo-potential method. It computes electronic states with high-speed and high precision in aperiodic systems of surfaces, solid interfaces, clusters, nanostructures, and so forth. It provides large-scale computing for semiconductor devices of nanostructure surface and interface reactions, calculation of transport properties in semi-infinite boundary conditions, and a massively parallel computing using the space partitioning method.