VisBAR

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆
A set of Python scripts for post-simulation data analysis of large-scale electronic state calculations. Currently the open script is ‘VisBAR Wave Batch’ that visualizes many wavefunctions, as isosurfaces, simultaneously. The script generates picture files in PNG and other formats from grid data files in the Gaussian cube format. Many data files can be treated in parallelism by MPI.
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VMD

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

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.

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w2dynamics

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

w2dynamics is a hybridization-expansion continuous-time (CT-HYB) quantum Monte Carlo package, developed jointly in Wien and Würzburg. Users can calculate local two- and four-pointfermionic Green’s functions of multi-orbital impurity models. This application also provides DMFT Python code and an interface to wannier90 generated Hamiltonians.

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Wannier90

  • Level of openness 3 ★★★
  • Document quality 3 ★★★

A program for generating maximally-localized Wannier functions from results of first-principles calculation. This program supports Quantum Espresso, abinit, SIESTA, FLEUR, Wien2k, and VASP. It can also calculate electrical conductivity and material properties related to the berry phase from the obtained MLWFs.

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WannierTools

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

WannierTools is an open-source software package for investigation of novel topological materials. This code works in the tight-binding framework, which can be generated by another software package Wannier90. Users can perform calculations of the Wilson loop, positions of Weyl/Dirac points, nodal line structures, andthe Berry phase around a closed momentum loop and Berry curvature in a part of the Brillouin zone.

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WEST

  • Level of openness 3 ★★★
  • Document quality 3 ★★★

WEST is a package for calculating excited spectrum by using the one-shot GW method. Before calculating the excited spectrum, it is necessary to obtain the ground states from the DFT calculations (LDA/GGA/hybrid functional) by Quantum ESPRESSO. To reduce the numerical cost, WEST uses the algorithm that does not require the unoccupied bands. It is also possible to include the spin-orbit couplings and to perform the large-scale calculations at supercomputers. Installation and formats of input files are basically the same as those of Quantum ESPRESSO.

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WIEN2k

  • Level of openness 0 ☆☆☆
  • Document quality 3 ★★★

Program package for first-principles calculation based on all-electron calculation method and augmented plane-wave basis. This package performs electronic-state calculation such as band calculation of solids, structure optimization, first-principles molecular dynamics, and so on. All-electron method, which treats core electrons, improves accuracy in calculation compared with pseudo-potential method, and enables us to obtain chemical shifts related to core electrons. This payware can be used by making a contract with the developer.

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Winmostar

  • Level of openness 2 ★★☆
  • Document quality 2 ★★☆

An application for molecular modeling developed in Japan. One can add/change/move/delete atoms and substituents graphically on the molecular display window. By using a quantum chemical program included in this application, it can perform structure optimization and calculation of ultraviolet and visible absorption spectrum. It can also perform pre- and post-processing for the simulation of MOPAC, Gaussian, GAMESS, NWChem, and Gromacs.

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wxMacMolPlt

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

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.

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XCRYSDEN

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

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.

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