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most citedFrontier orbitals control dynamical disorder in molecular semiconductors

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physics.chem-ph2025

aims-PAX: Parallel Active eXploration for the automated construction of Machine Learning Force Fields

Tobias Henkes, Shubham Sharma, Alexandre Tkatchenko +2

Recent advances in machine learning force fields (MLFF) have significantly extended the reach of atomistic simulations. Continuous progress in this field requires reliable referenc…