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Muller-Brown-Potential

Computational Chemistry
Müller-Brown Potential Energy Surface showing the three minima and two saddle points

Müller-Brown Potential

The Müller-Brown potential: a classic two-dimensional analytical benchmark for testing optimization algorithms, reaction …...

Computational Chemistry
Müller-Brown Potential Energy Surface showing the three minima and two saddle points

Implementing the Müller-Brown Potential in PyTorch

Guide to implementing the Müller-Brown potential in PyTorch, comparing analytical vs automatic differentiation with …

Computational Chemistry
Müller-Brown Potential Energy Surface showing the three minima and two saddle points

Müller-Brown Potential in PyTorch

PyTorch implementation of the Müller-Brown potential with performance optimizations, MD simulations, and analytical vs …...