ORCA

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

An open-source application of semi-empirical/ab-initio quantum chemical calculation that comes under an academic license. It performs various quantum chemical calculations based on Hartree-Fock theory, density functional theory, and configuration interaction theory, yielding electronic states and enabling structure optimization and molecular spectrum analysis. Molecular dynamics calculation based on the QM/MM method is also possible by using this software in combination with GROMACS.

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Osaka2k

  • Level of openness 1 ★☆☆
  • Document quality 2 ★★☆

An open-source application for first-principles calculation utilizing pseudo-potentials and plane-wave basis sets. This application is capable of performing electronic structure calculations of a wide range of physical systems such as crystals and surfaces/interfaces. It supports structure relaxation, phonon-dispersion calculation, and molecular dynamics simulation, and can deal with systems with the spin-orbit interaction.

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Open Source MPS

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

An open-source application for simulation of one-dimensional interacting electron models based on a tensor product wavefunction method. This application supports not only electronic models but also spin and bosonic models, and can evaluate various physical quantities for ground states and low-lying excited states. This application also supports time evolution, and can treat models with long-range interactions.

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OpenFermion

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

Open-source software for quantum computing in quantum chemistry. OpenFermion can map the ab-initio Hamiltonian of an target molecular or material in second quantization to that in qubits. Parameters of the Hamiltonian is estimated by using other software for first-principles calculations. OpenFermion also provides users plugins to support integration with apps for quantum circuits and quantum simulators.

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OpenJij

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

Ising model and QUBO heuristic optimization library. The core of the optimization is implemented in C++; it has a Python interface, therefore it can be easily written in Python.

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OpenFFT

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

OpenFFT is an open source parallel package for computing multi-dimensional Fast Fourier Transforms (3-D and 4-D FFTs) of both real and complex numbers of arbitrary input size. It originates from OpenMX (Open source package for Material eXplorer). OpenFFT adopts a communication-optimal domain decomposition method that is adaptive and capable of localizing data when transposing from one dimension to another for reducing the total volume of communication. It is written in C and MPI, with support for Fortran through the Fortran interface, and employs FFTW3 for computing 1-D FFTs.

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OpenPhase

  • Level of openness 3 ★★★
  • Document quality 1 ★☆☆

An open-source application for the phase-field simulations. This application treats many kinds of problems in materials science such as determination of phase diagrams, crystal growing, small structures accompanied by first-order transition, and so on. Its source code is open under the GPL, and is developed putting emphasis on its flexibility in the C++ language.

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OpenMX Viewer

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

OpenMX Viewer (Open source package for Material eXplorer Viewer) is a web-based graphical user interface (GUI) program for visualization and analysis of crystalline and molecular structures.

XYZ, CIF, OpenMX input/output, md(molecular dynamics) files, the Gaussian cube format such as electron density and molecular orbitals can be visualized quickly by drag-and-drop, and it is easy to analyze static/dynamic structural properties conveniently in a web browser. Several basic functionalities such as analysis of Mulliken charges, molecular dynamics, geometry optimization and band structure are included.

 

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