Hybrid CI-NEB/MMF method with Hessian alignment cuts energy and force calculations by 57% on Baker-Chan benchmarks and 31% on heptamer/Pt(111) transitions.
IRA: A shape matching approach for recognition and comparison of generic atomic patterns.Journal of Chemical Information and Modeling 61, 11 (Nov
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Enhanced Climbing Image Nudged Elastic Band method with Hessian Eigenmode Alignment
Hybrid CI-NEB/MMF method with Hessian alignment cuts energy and force calculations by 57% on Baker-Chan benchmarks and 31% on heptamer/Pt(111) transitions.