most citedQDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications

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physics.chem-ph2025

SimPoly: Simulation of Polymers with Machine Learning Force Fields Derived from First Principles

Gregor N. C. Simm, Jean Hélie, Hannes Schulz +13

Polymers are a versatile class of materials with widespread industrial applications. Advanced computational tools could revolutionize their design, but their complex, multi-scale n…