本工作报道了CQPES v1.0软件包，它通过整合置换不变多项式（PIP）与神经网络（NN），利用GPU（TensorFlow）加速训练和Levenberg–Marquardt优化器，实现了全维精确势能面（PES）的高效自动化构建。该软件提供与主流动力学软件（如Gaussian 16、Polyrate）的直接接口，为 ...

Chemical Sciences Division, Saha Institute of Nuclear Physics, 1/AF Bidhannagar, Kolkata 700064, India ...

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