All derivative values including the gradient, Hessian (with respect to the atomic coordinate 𝑸) arisen from the penalty function (𝑉 #? ), as well as derivatives of energy with respect to VL parameters (𝑑𝐸 6 /𝑑𝒑 "# ), were calculated using PyTorch module for Python. In the Hessian calculation, the so-called effective Hessian 17 was calculated to take the quadratic couplings between an atomic coordinate 𝑸 and internal parameters 𝒒 "# into account.