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All applications/tools

Level of openness
0 ☆☆☆ closed/commercial, 1 ★☆☆ need to contact the developer for downloading the application, 2 ★★☆ binary files of the application can be downloaded, 3 ★★★ source code of the application can be downloaded.

Document quality
0 ☆☆☆ simple introduction, 1 ★☆☆ detailed introduction, 2 ★★☆ with document and tutorial, 3 ★★★ complete document and tutorial.

ABCAP

Level of openness:3 ★★★ Document quality:2 ★★☆ An open-source application for first-principles calculation utilizing the all-electron method. This application produces band structures, density of states, Fermi surfaces, and dielectric response functions for a wide range of systems by density functional theory. It provides more accurate results than pseudo-potential methods, and is suited in particular to electronic structure calculation of magnetic materials including d-orbital electrons.

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ABINIT

Level of openness:3 ★★★ Document quality:3 ★★★ Open-source package for first-principles calculation based on pseudo-potential and plane-wave basis. This package performs various electronic-state calculation by density functional theory such as band calculation of solids, and structure optimization of surfaces/interfaces. Detailed tutorials and documents are well prepared in this package, and many physical quantities including chemical reaction and lattice vibration can be obtained easily.

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ABINIT-MP

ABINIT-MP

Level of openness:2 ★★☆ Document quality:2 ★★☆ An application for quantum chemical calculation based on the fragment molecular orbital (FMO) method. This application can perform fast quantum chemical calculation of large molecules such as biopolymers, and includes graphical user interface (GUI) to help input-data preparation and analysis of simulation results. It also supports parallel computing from small clusters to massive parallel computers such as the K-computer.

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ADF

Level of openness:0 ☆☆☆ Document quality:3 ★★★ Payware for quantum chemical calculation based on the density functional theory. This application supports relativistic effects needed in treatment of transition-metal complexes and heavy elements, and can also treat effect of solvents with the method of COSMO and 3D-RISM. In addition to ordinal optical spectra, it can evaluate various spectra data such as NMR, atomic vibration, electron spin resonance, and nuclear quadrupole resonance (NQR).

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AFLOWLIB

A results database of first-principle calculation for material science. This database provides numerical data of crystal structures, band structures, thermodynamic quantities, phase diagrams, magnetic moments, and so on. This site is maintained by a research group of Duke University, and in particular, has extensive data of Heusler alloys. In addition to a user interface based on web browsers, an http-based API is also provided to enable user-defined material screening. This database can be used without charge after registration.

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AkaiKKR

AkaiKKR

Level of openness:3 ★★★ Document quality:2 ★★☆ [pickup app]  AkaiKKR is a first-principles all-electron code package that calculates the electronic structure of condensed matters using the Green’s function method (KKR). It is based on the density functional theory and is applicable to a wide range of physical systems. It can be used to simulate not only periodic crystalline solids, but also used to calculate electronic structures of impurity systems and, by using the coherent potential approximation (CPA), random systems such as disordered alloys, mixed crystals, and spin-disordered systems.

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ALAMODE

Level of openness:3 ★★★ Document quality:2 ★★☆ A program package for constructing interatomic force fields which explicitly consider lattice anharmonicity. In combination with an external first-principles package such as VASP or xTAPP, ALAMODE extracts harmonic/anharmonic force constants of solids and calculate phonon dispersion, phonon DOS, Gruneisen parameter, phonon-phonon scattering probability, lattice thermal-conductivity, and so on.

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ALF (Algorithms for Lattice Fermions)

Level of openness: 3 ★★★ Document quality: 2 ★★☆ The package for the auxiliary field Quantum Monte Carlo method, which enable us to calculate finite-temperature properties of the Hubbard-type model. The Hubbard model coupled to a transversed Ising filed is also supported. Many examples such as Hubbard model on the square lattice or the honeycomb lattice are provided in the documentation.

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ALPS

ALPS

Level of openness:3 ★★★ Document quality:3 ★★★ [pickup app]  ALPS is a numerical simulation library for strongly correlated systems such as magnetic materials or correlated electrons. It contains typicalsolvers for strongly correlated systems: Monte Carlo methods, exact diagonalization, the density matrix renormalization group, etc. It can be used to calculate heat capacities, susceptibilities, magnetization processes in interacting spin systems, the density of states in strongly correlated electrons, etc. A highly efficient scheduler for parallel computing is another improvement.

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Amber

Level of openness:0 ☆☆☆ Document quality:3 ★★★ Program package for molecular dynamics simulation. This package includes various material parameters such as peptides, proteins, nuclear acids, carbohydrates, ligands etc., and can perform molecular dynamics simulation of biological macromolecule and cells. This package consists of software for input preparation, simulation, and analysis of results, and is widely used in pharmacy and biological science.

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ANSYS Multiphysics

Level of openness:0 ☆☆☆ Document quality:3 ★★★ An application for coupled analysis of classical fields. This application can analyze various physical phenomena such as structural mechanics, fluid mechanics, thermal conduction, electromagnetic fields, and so on. It can analyze not only individual physical phenomenon but also coupled(multi-physics) fields combining multiple physical elements, and can treat problems such as piezo-resistance and thermoelectricity.

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ArgusLab

Level of openness:2 ★★☆ Document quality:2 ★★☆ An application for modeling and visualization of molecules for quantum chemical calculation. This application implements a construction of molecular structures with classical molecular dynamics simulation and structure optimization by simple generic force fields, and a preparation of input files for applications of quantum chemical calculation such as Gaussian. A binary package for Windows XP is available, and informal packages for Windows 7, iPad, and Linux exist.

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ATAT

Level of openness:3 ★★★ Document quality:2 ★★☆ A set of tools for alloy theory analysis in combination with first-principles calculation packages. Free energy and thermodynamic phase diagrams of alloy systems are calculated by combining the cluster expansion method with Monte Carlo simulations. Interfaces with major first-principles code including Quantum Espresso, VASP, and ABINIT are provided.

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Atomic Simulation Environment (ASE)

Level of openness:3 ★★★ Document quality:3 ★★★ A set of python modules for modeling atomic structures, running simulations, and visualizing results. These modules provide interfaces for various application of first-principles calculation, classical molecular dynamics, and quantum chemical calculation through GUI, command line, or python scripts. The source code is available under the LGPL.

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Atomistix Toolkit (ATK)

Level of openness:0 ☆☆☆ Document quality:2 ★★☆ Payware for evaluation of electron transport based on nonequilibrium Green's function. This application is descended from the SIESTA application, and can calculate electronic transport properties of bulk materials and molecules inserted between leads by performing electronic state calculation under a finite bias. One can choose either density functional method or semiempirical method, and can control external factors such as gate voltages. It also implements structure optimization and analysis of chemical reaction paths.

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Avogadro

Level of openness:3 ★★★ Document quality:2 ★★☆ An open-source application of molecular modeling/editing for quantum chemical calculation. This application supports graphical user interface (GUI) for input-file preparation for software of quantum chemical calculation such as GAMESS, Gaussian, etc., and displays their results by reading output files. It can also make movies in the formats of vector graphics, POV-Ray, and so on.

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AVS/Express

Level of openness:0 ☆☆☆ Document quality:3 ★★★ A general-purpose application for visualization equipped with many display functions. By simple operation by a mouse, this application realizes various kinds of visualization such as positions and shapes of general objects, isosurfaces, volume rendering, and so on. It supports new display functions by making individual modules as well as making movies.

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Bader Charge Analysis

Level of openness:3 ★★★ Document quality:1 ★☆☆ A tool for performing Bader analysis of assigning electron density of molecules and solids to individual atoms. Binaries for Linux and Mac OS X, as well as source code is provided under the GPL. The code is written in fortran90, and can handle charge density data in VASP CHGCAR and Gaussian Cube formats.

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Balls&Sticks

Level of openness:2 ★★☆ Document quality:2 ★★☆ This software is to create 3D image and animation of crystal structures. It was designed with the emphasis on "ease of use." All the operations are implemented via the graphical user interface.

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BigDFT

Level of openness:3 ★★★ Document quality:3 ★★★ An open-source application for first-principles calculation based on pseudopotential and wavelet basis. Electronic state calculation of massive systems is performed with high accuracy and high efficiency by using adaptive mesh. Parallel computing by MPI, OpenMP, and GPU is also supported.

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