Author

J. Immanuel

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Preprint Sep 2026

Transferable Graph Neural Network Surrogates for Molecular Dynamics Across Crystal Symmetries

We present a transferable graph neural network (GNN) surrogate framework for molecular dynamics (MD) that directly predicts atomic displacements and propagates atomistic configurations without explicit force evaluation or numerical time integration. The central objective of this work is to establish whether a common GN...

J. Immanuel, A. Mahata, Aniruddha Maiti · 0 citations