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C&EN5d
Beyond Numerical Hessians: Higher-Order Derivatives for Machine Learning Interatomic Potentials via Automatic Differentiation
Fritz Haber Institute of the Max Planck Society, Berlin 14195, Germany ...
C&EN4d
Analytical Derivatives of Symmetry-Adapted Perturbation Theory Corrections for Interaction-Induced Properties
Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University in Toruń, Grudziadzka 5/7, 87-100 Toruń, Poland ...