ALPSCore

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

Open-source software for building computational physics applications. Common C++ auxiliary modules required for various methods in computational physics such as the quantum Monte Carlo method are prepared. This software helps to build reusable codes and to reduce development time for complex computational science applications. It also supports parallel programming based on MPI or OpenMP.

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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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ALPSCore/CT-HYB

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

An open-source impurity solver based on the quantum Monte Carlo method. Thermal equilibrium states of interacting impurity systems, such as the impurity Anderson model, can be evaluated by the continuous-time hybridization-expansion quantum Monte Carlo method. It can be used as a solver of effective impurity models derived from the dynamical mean-field theory (DMFT) and can deal with multi-orbital models. This package supports parallel computation by MPI and is developed based on the ALPSCore library.

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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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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 Supercomputer Fugaku.
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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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ASM Alloy Phase Diagram Database

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

Database of equilibrium phase diagrams of alloys. This database contains more than 40,000 binary and ternary alloy phase diagrams, including associated crystal and reaction data for each phase diagram. One can easily search a target phase diagram by selecting contained elements.

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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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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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Advance/NanoLabo

  • Level of openness 0 ☆☆☆
  • Document quality 2 ★★☆

Advance / NanoLabo is an integrated GUI which can graphically operates various calculation solvers such as Quantum ESPRESSO, LAMMPS, Advance / PHASE. It is easy to set modeling and calculation conditions by automatically searching information in typical materials databases such as Materials Project. Results calculated by solvers are graphically displayed instantaneously.

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