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@CQPES

CQPES

README.md

CQPES (ChongQing Potential Energy Surface)

Potential energy surfaces are a specialty of Chongqing, which must be tasted.

势能面是重庆的特色，不可不品尝。

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  1. cqpes-legacy cqpes-legacy Public

    CQPES: A GPU-Aided Software Package for Developing Full-Dimensional Accurate Potential Energy Surfaces by Permutation-Invariant-Polynomial Neural Network

    Python 11 2

  2. WDK-VENUS WDK-VENUS Public

    WDK-VENUS: A Streamlined and Modular Workflow for High-Temperature Dynamic and Kinetic of Atom-diatom Collisions

    Jupyter Notebook

  3. JaxPIP JaxPIP Public

    Permutation Invariant Polynomials (PIPs) in JAX

    Python 5 1

  4. JaxPIP-Basis-Library JaxPIP-Basis-Library Public

    JaxPIP Basis Library

  5. PyMSA-Builder PyMSA-Builder Public

    Wrapper for using MSA-2.0 to generate Fortran code, Python module, and C code.

    Fortran

  6. Model-Zoo Model-Zoo Public

    Dataset and PES by Jun Li (李军)'s Group

    Fortran 5 1

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