Kwant

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

An open-source Python package for calculation of quantum transport properties. Based on tight-binding models, this application can perform high-speed calculation of various transport properties such as conductance, current noise, and density of states. It can describe geometries of physical systems flexibly and easily, and can also treat superconductors, ferromagnetic materials, topological matters, and graphene.

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XCRYSDEN

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

An open-source application for visualization of crystal structures and grid data that runs on most UNIX and UNIX-like platforms. This application can visualize calculation results from the following electronic structure packages: GAUSSIAN, CRYSTAL, Quantum Espresso (PWscf), WIEN2k, FHI98MD. Three-dimensional data such as electron densities and local potentials as well as Fermi surfaces can be visualized using this application.

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QuCumber

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

QuCumber is an open-source Python package that implements neural-network quantum state reconstruction of many-body wavefunctions from measurement data such as magnetic spin projections, orbital occupation number. Given a training dataset of measurements, QuCumber discovers the most likely quantum state compatible with the measurements by finding the optimal set of parameters of a restricted Boltzmann machine (RBM).

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OQMD: The Open Quantum Materials Database

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

A database for thermodynamic properties and crystal structures calculated based on the density functional theory by a research group in Northwestern University. OQMD provides over one million data generated by using not only experimental crystal structures provided by ICSD but also those obtained by calculations. Users can search data in OQMD by using Python API.

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feram

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

A fast molecular dynamics simulator for ferroelectrics. This simulator can execute molecular dynamics calculations quickly by dealing with dipole interaction efficiently. It can simulate the physical property of microscopic ferroelectric thin film of tens of nanometers, which is important in FeRAM(Ferroelectric Random Access Memory), controlling the shapes and effects of inactivated layers.

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ERmod

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

ERmod is software for calculating the free energy in soft, molecular aggregate. This program rapidly and accurately calculates the free energy of binding of a molecule in the aggregate through combination of the molecular dynamics simulation and the energy-representation theory of solvation. The solubility of a molecule can be determined with ERmod in arbitrary solvent including supercritical fluid and ionic liquid. Assessment is also possible for the binding strength and site of a molecule in micelle, lipid membrane or protein.

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Rasmol

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

A simple open-source application for visualization compatible to Protein Data Bank (PDB) format. This application also supports other formats such as Sybyl, Molden, Mopac, and CHARMM. It is a pioneering piece of software as an interactive PDB viewer.

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TensorNetwork

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

An open source library for implementing tensor networks. It is developed based on TensorFlow and is designed to be easily used by experts in the field of machine learning as well as in the field of physics. In addition to TensorFlow, it includes wrappers for JAX, PyTorch, and Numpy.

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DSQSS

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

DSQSS is an application program for solving quantum many body problems in a discrete set (typically a lattice). It carries out quantum Monte Carlo simulations that sample from the Feynman path integral using the worm update. It can handle any lattice geometry and interaction.

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exciting

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

An open-source application for first-principles calculation based on all-electron calculations. In addition to ground-state energy and forces on atoms obtained by density functional theory, it focuses on investigation of excited state properties using time-dependent density functional theory as well as many-body perturbation theory. It is parallelized using MPI and is also optimized for multithreaded math libraries such as BLAS and LAPACK.

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