CTM4XAS

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

An application for X-ray spectroscopy analysis based on atomic multiple-state calculation. This application performs multiplet calculation for transition-metal and rare-earth elements by taking into account effect of crystal fields and charge transfer, and can determine physical parameters by comparison between theory and experimental data via fitting. It implements useful graphical user interface(GUI), realizing intuitive operation.

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Zindaiji3

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

An application for visualization of large-scale many-particle simulation. This application can visualize information on a large number of particles treated in calculation of gravitational many-body problems, and provides many features for creating animations. It implements high-speed visualization with OpenGL, and supports graphical user interface (GUI) for operations.

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Keras

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

An open-source numerical library for machine learning. Using other machine learning numerical libraries (TensorFlow, CNTK, Theano, etc.), users can construct neural networks by relatively short codes. Since a number of methods in machine learning and deep learning are implemented, users can try state-of-the-art methods easily. This package is written by Python.

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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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Gaussian

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

Standard payware for ab-initio quantum chemical calculation. This package performs electronic-state simulation of molecules by various quantum chemical theory such as Hartree-Fock theory, density functional theory, configuration interaction theory, etc. This package can perform structure optimization, calculation of transition states, evaluation of optical responses with high speed, and have many users in the world.

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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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LIQ𝑈𝑖⏐〉 (Language-Integrated Quantum Operations, LIQUID)

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

LIQ𝑈𝑖⏐〉is a software design architecture for quantum computing. It includes a programming language designed for quantum algorithms. By using LIQ𝑈𝑖⏐〉, users can design quantum circuits and perform simulations such as quantum teleportation and quantum chemistry.

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McPhase

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

A program package for physical properties related to magnetism. This application can evaluate various physical quantities of magnetics such as crystal fields, magnetic structures, thermodynamic quantities (magnetization, specific heat, etc.), and magnetic excitation. This package can also perform fitting analysis of neutron diffraction experiments and resonant X-ray diffraction experiments, and is helpful to experimentalists.

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Molcas

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

An application for ab initio quantum chemical calculation. This application can calculate ground states and excited states of molecules by the SCF/DFT, the CASSCF/RASSCF, and the CASPT2/RASPT2 method. It is architected especially for obtaining potential energy surfaces of excited states, and maintains high-speed, high-accuracy, and robust open codes.

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ALF (Algorithms for Lattice Fermions)

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

A package for the auxiliary field Quantum Monte Carlo method, which enables us to calculate finite-temperature properties of the Hubbard-type model. It is also possible to treat the Hubbard model coupled to a transversed Ising field. Many examples such as Hubbard model on the square lattice and the honeycomb lattice are provided in the documentation.

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