ArgusLab

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An application for modeling and visualization of molecules for quantum chemical calculation. This application implements a construction of
molecular structures with classical molecular dynamics simulation and structure optimization by simple generic force fields, and a preparation of input files for applications of quantum chemical calculation such as Gaussian. A binary package for Windows XP is available, and informal packages for Windows 7, iPad, and Linux exist.

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Advance/PHASE

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Advance / PHASE is  software for first-principles calculation based on the density functional theory by using plane-wave basis and pseudopotentials. Since the electronic state is obtained based on quantum mechanics, highly accurate results can be obtained. It can be expected not only to analyze existing materials but also to design various metals, insulators, semiconductors, magnetic materials, dielectric materials, piezoelectric materials, and various other new materials.

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CRYSTAL

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A first-principles simulation program based on the pseudopotential method utilizing Gaussian basis sets. It can perform simulations based on Hartree-Fock and density functional theories. It can be run under Unix/Linux, and also provides a simple GUI for Windows. Binaries are distributed for a fee, but users can first try the evaluation copy.

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MICRESS

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An application for simulating microstructures of alloys based on a phase-field method. This application can treat various problems in multi-component alloy systems such as solidification, solid-phase transition, and dynamics of crystal growth. Any required thermodynamic quantities can be obtained by calculating phase diagram or by direct coupling to the thermodynamic data calculated by other application.

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Exabyte.io

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Exabyte.io is a cloud-based nano-scale material modeling platform that accelerates research and development of new materials. Material science softwares such as Quantum ESPRESSO have been implemented on this platform, which can be used through web-page or via secure shell terminal.

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Gaussian

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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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GULP

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An application program for lattice dynamics calculation of molecules, surfaces, and solids in various boundary conditions. It lays emphasis on analytic calculation of lattice dynamics while it can perform molecular dynamics simulation as well. It supports various force fields to treat ionic materials, organic materials, and metals. It also implements analytic derivatives of the second and third order for many force fields.

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Molcas

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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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ONETEP

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An application for first-principles calculation based on the order-N method. This application can perform electronic-state calculation and band calculation for various physical systems. It supports the DFT+U method, the time-dependent DFT method, molecular dynamics, etc., and can also treat van der Waals forces and phonons. By using support applications, generation of input files, transformation between different file formats, and analysis of numerical results can be performed.

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PolyParGen

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PolyParGen is a free web application that automatically generates OPLS force field for molecular dynamics calculations. It is possible to create OPLS-AA parameters of macromolecules such as fullerenes with complex crosslinking structures, graphene and cyclic molecules. The generated OPLS-AA force field parameter file in Gromacs format is automatically sent to users.

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