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Author

Seyed Mahmoud Mortazavi

1 paper indexed here

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Preprint Sep 2026

ReaxKit: A Modular Python Toolkit for Preparing, Parsing, and Analyzing ReaxFF Molecular Dynamics Simulations

ReaxKit is presented, a modular Python toolkit for preparing, parsing, analyzing, and managing ReaxFF molecular dynamics simulations, using a separation-of-concerns architecture that distinguishes engine-specific input/output handling, canonical domain data models, scientific analysis, workflow orchestration, presentat...

Ali Mohammadi Dinani, Alireza Sepehrinezhad, Anirban Phukan et al. · 1 citation

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