NCG-Optimizer is a set of optimizer about nonlinear conjugate gradient in PyTorch. Inspired by @jettify and @kozistr. The Linear Conjugate Gradient(LCG) method is only applicable to linear equation ...
Conjugate peak refinement (CPR) is a powerful and robust method to search transition states on a molecular potential energy surface. Nevertheless, the method was to the best of our knowledge so far ...
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