Repair a molecular curvature workflow for reaction-path analysis
Repair a molecular curvature workflow for reaction-path analysis: a task in SWE-bench-Science (Harbor dataset). A chemistry group is replaying a small, archived curvature calculation while checking a high-energy molecular reaction path. The supplied molecular geometry and electronic-structure…
The task
A chemistry group is replaying a small, archived curvature calculation while checking a high-energy molecular reaction path. The supplied molecular geometry and electronic-structure output are valid, and the archived record contains finite numeric values, but the local curvature used for vibrational and…
Part of OpenMOSS-Team/SWE-bench-Science.