SpaiNN: Equivariant Message Passing for Excited-State Nonadiabatic Molecular Dynamics
Sascha Mausenberger,
Carolin Müller,
Alexandre Tkatchenko
et al.
Abstract:Excited-state molecular dynamics simulations are crucial for understanding processes like photosynthesis, vision, and radiation damage. However, the computational complexity of quantum chemical calculations restricts their scope. Machine learning (ML) offers a solution by delivering high accuracy properties at lower computational costs. We present SpaiNN, an open-source Python software for ML-driven surface hopping nonadiabatic molecular dynamics simulations. SpaiNN combines the invariant and equivariant neura… Show more
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