2023
DOI: 10.26434/chemrxiv-2023-r4rxp
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End-to-End Differentiable Force Field Generator with Crystal Structure Differentiation and Matching

Abstract: Differentiable programming has accelerated the development of force-field (FF) parameterization techniques. Specifically, automatic differentiation (AD) facilitates energy and force matching by differentiating them with respect to the FF parameters; hereinafter, referred to as force differentiation and matching (FDM). Conversely, crystal structure matching with AD has persisted as a challenge because the converged structures optimized by the iterative algorithm cannot be differentiated with respect to the FF p… Show more

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