PyProcar

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

A python library for pre- and post-processing of first-principles electronic structure calculations. As a pre-processing tool, it can automatically generate k-point pathways for first-principles calculations of band structures based on the crystal symmetry. It can also post-process first-principles calculation results to generate band structure and density of states plots with atomic species and orbital contributions, or visualize spin textures and Fermi surfaces. It also provides a functionality for band unfolding.

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XtalOpt

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

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).

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VESTA

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

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.

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Firefly

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

An application for ab initio quantum chemical calculation. This application performs electronic structure calculation of molecules by the Hartree-Fock, density functional, the many-body perturbation, configuration interaction theories, and so on. While this application is a derivative of GAMESS-US for specific use of Intel compatible CPU, it does not include recently developed calculation methods such as the CC and FMO methods.

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Facio

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

An application for molecular modeling and visualization. This application can be used in cooperation with other applications such as TINKER, MSMS, Firefly, GAMESS, MOPAC, and Gaussian. In particular, this application is essential to visualization of the FMO calculation in GAMESS. It also supports graphical user interface for input-file preparation, dynamic image presentation of normal-mode vibration, and visualization of energies and structures near transition states.

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FullProf

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

An application for the Rietveld analysis used in X-ray and neutron diffraction experiments. This application determines lattice constants and atomic coordinates from X-ray and neutron diffraction data on powder samples. It supports Windows and Linux. For Windows version, graphical user interface (GUI) named WinPLOTR can be used.

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GNXAS

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

An application for analysis of extended X-ray absorption fine structure (EXAFS) based on the multiple scattering theory. This application implements relativistic self-consistent calculation using the muffin-tin approximation to evaluate atomic phase shift including effect of neighboring atoms. Spectra with any number of edges can be treated simultaneously. Complex background multi-electron excitation can also be evaluated.

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Winmostar

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

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.

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RIETAN-FP

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

An application for the Rietveld analysis used in X-ray and neutron diffraction experiments. This application determines lattice constants and atomic coordinates from X-ray and neutron diffraction data on powder samples by pattern fitting based on the maximum entropy method (MEM). It can also analyze materials with random atomic configuration effectively. It supports Windows and Mac OS, and is still being developed actively.

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GSAS-II

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

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.

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