almaBTE

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An application for calculating thermal transport properties based on the phonon Boltzman equation. This application has its own database for phonon properties of materials, and can utilize it for evaluating heat conductivity and specific heat of crystals, alloys, and heterostructures combining them. Phonon-energy resolved contribution to heat conductivity and specific heat can also be calculated. This application also supports calculation of time-dependent response and steady state analysis.

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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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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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