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Showing 4 open source projects for "ab initio software"

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    ALAMODE

    ALAMODE

    Ab initio simulator for thermal transport and lattice anharmonicity

    ALAMODE is designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids. By using an external DFT package such as VASP and Quantum ESPRESSO, you can extract harmonic and anharmonic force constants straightforwardly with ALAMODE. Using the anharmonic force constants, you can also calculate lattice thermal conductivity from first principles. For more information about ALAMODE, please visit the following webpages: Documentation :...
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    Downloads: 8 This Week
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  • 2
    DeepH-pack

    DeepH-pack

    Deep neural networks for density functional theory Hamiltonian

    DeepH-pack is the official implementation of the DeepH (Deep Hamiltonian) method described in the paper Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation and in the Research Briefing. DeepH-pack supports DFT results made by ABACUS, OpenMX, FHI-aims or SIESTA and will support HONPAS.
    Downloads: 0 This Week
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  • 3
    pyxaid

    pyxaid

    PYthon eXtension for Ab Initio Dynamics

    Downloads: 0 This Week
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  • 4

    The CCP1GUI

    An extensible GUI for computational chemistry codes

    The CCP1GUI project aims to develop a free, extensible Graphical User Interface to various computational chemistry codes developed by the worldwide academic community, with an emphasis on ab initio Quantum Chemistry codes.
    Downloads: 0 This Week
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