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Colour me shocked: Exact Molecular Hessians from local MLIPs in O(N) time using sparse differentiation!
The Hessian of the energy with respect to the nuclear positions is indispensable in atomistic modelling. However, constructing this matrix requires $O(N)$ Hessian vector products, traditionally limiting high-accuracy Hessians to small systems. Machine learning interatomic potentials (MLIPs) have acc
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