abICS

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

Software framework for performing configurational sampling in disordered systems. It has been developed with an emphasis on multi-component solid-state systems such as metal and oxide alloys. At present, Quantum Espresso, VASP and aenet can be used as energy calculators, and massively-parallel first-principles thermodynamic sampling is performed by combining them with the replica exchange Monte Carlo method.

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AFLOWLIB

    A results database of first-principle calculation for material science. This database provides numerical data of crystal structures, band structures, thermodynamic quantities, phase diagrams, magnetic moments, and so on. This site is maintained by a research group of Duke University, and in particular, has extensive data of Heusler alloys. In addition to a user interface based on web browsers, an http-based API is also provided to enable user-defined material screening. This database can be used without charge after registration.

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    ALPS

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

    ALPS is a numerical simulation library for strongly correlated systems such as magnetic materials or correlated electrons. It contains typicalsolvers for strongly correlated systems: Monte Carlo methods, exact diagonalization, the density matrix renormalization group, etc. It can be used to calculate heat capacities, susceptibilities, magnetization processes in interacting spin systems, the density of states in strongly correlated electrons, etc. A highly efficient scheduler for parallel computing is another improvement.

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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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    Amber

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

    Program package for molecular dynamics simulation. This package includes various material parameters such as peptides, proteins, nuclear acids, carbohydrates, ligands etc., and can perform molecular dynamics simulation of biological macromolecule and cells. This package consists of software for input preparation, simulation, and analysis of results, and is widely used in pharmacy and biological science.

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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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    Calypso

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

    An application for prediction of stable and metastable structures from a chemical composition. This application applies particle swarm optimization to predict material structures from results of the first-principles calculation by external packages (VASP, CASTEP, Quantum Espresso, GULP, SIESTA, CP2k). It has been applied to predict not only three-dimensional crystal structures, but also those of clusters and surfaces.

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    CCCM

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

    CCCM is a high-order CCM (coupled cluster method) code for lattice spin systems. It is possible to obtain the ground state and its energy of quantum spin systems in two or three dimensions.

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    CHARMM

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

    A general-purpose application for molecular dynamics simulation equipped with many tools. This package was originally developed for biomolecules (peptides, proteins, nuclear acids, etc.), and the current version can perform molecular dynamics simulation for various systems such as solutions, crystals, membranes, and so on. It supports several sampling methods and calculation of free energy. It also supports various computing environments including both serial and parallel computers.

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    CLUPAN

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

    Program libraries for alloy modeling analysis using a cluster expansion method. Energy of alloy systems evaluated by other electronic state calculation libraries is used as an input, and atomic configuration effects are evaluated with the accuracy of a first principles calculation. Ground state structures, evaluation of thermodynamic quantities, equilibrium diagrams, disordering by temperature, etc. can be calculated with high accuracy.

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