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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Phonopy

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

Software to calculate physical quantities related to phonon in solids from result calculated using first principles calculation software. Results calculated from first principles calculation software such as VASP and Wien2k are used as an input.

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Torch

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

An open-source numerical library for machine learning. Various functions related to deep learning based on neural networks are implemented. Users can implement complex network with flexible description, and can try various state-of-the-art methods. This package is used in a number of companies in the world. This package is written by the script language, lua.

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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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GNXAS

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

An application for analysis of extended X-ray absorption fine structure (EXAFS) based on the multiple scattering theory. This application implements relativistic self-consistent calculation using the muffin-tin approximation to evaluate atomic phase shift including effect of neighboring atoms. Spectra with any number of edges can be treated simultaneously. Complex background multi-electron excitation can also be evaluated.

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FEMME

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

An application for micromagnetic simulation optimized for industrial use of magnetic device design. This application can simulate read-out/write-in by a disk head in a hard disk device, magnetic recording media, and spatial profiles of magnetization in MRAM devices. This application also implements long-time simulation by a Monte Carlo method, treatment of thermal noise, and modeling of granular structures.

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myPresto

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

Commercially-available free software for Computer-Aided Drug Development. It includes programs for compound database, protein-compound docking, structure-based drug screening, ligand-based drug screening, protein-ligand binding site prediction, molecular editor, physical property prediction, synthetic accessibility prediction, thermodynamic calculation including multi-canonical dynamics, and molecular dynamics simulations with and without acceleration using GPUs and MPI parallelization.

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pymatgen

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

A python library for materials analysis. Flexible classes for representation of materials are prepared, and data for crystal structures and various material properties can be handled efficiently. This application can performs analysis of phase diagrams, Pourbaix diagrams, diffusion analyses etc. as well as electronic structure analyses such as density of states and band structures. This software is being actively developed keeping close relation with Materials Project.

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FPMS

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

An application for analysis of X-ray resonant spectroscopy. By employing the multiple scattering theory, this application can predict spectra of X-ray absorption fine structure (XANES) accurately. This application can obtain good results even for systems such as K-edge of Si and L-edge of SiO2, where conventional muffin-tin approximation fails. Output files of VASP can be used.

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DMOL3

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

An application for first-principles calculation based on density functional theory. This application is included in Material Sudio, and can evaluate electronic states and properties of various physical systems such as molecules, atomic clusters, crystals, and solid surfaces based on the all-electron method and the pseudopotential method. It can also be applied to evaluation of the chemical reaction such as catalysis and combustion reaction, and is optimized for large-scale parallel computing.

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