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potential-energy-surface

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memo-ozdincer / transition-state-sampling

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Robust transition state search from noisy starting geometries. We achieve 100% saddle point convergence from 2Å-displaced molecules using Gentlest Ascent Dynamics with novel specialized manifold escape strategies. Supports HIP (ML) and SCINE (semi-empirical) backends.

machine-learning molecular-dynamics pytorch computational-chemistry hessian saddle-point transition-states potential-energy-surface reaction-mechanisms
  • Updated Mar 24, 2026
  • Python

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