Repair an inconsistent transition-state rotor workflow
Repair an inconsistent transition-state rotor workflow: a task in SWE-bench-Science (Harbor dataset). A reaction-chemistry workflow is using the supplied historical source to prepare transition-state graph data for a high-energy reaction campaign. The inputs are valid graph representations and the…
The task
A reaction-chemistry workflow is using the supplied historical source to prepare transition-state graph data for a high-energy reaction campaign. The inputs are valid graph representations and the workflow reaches the graph analysis stage, but equivalent presentations of one transition state do not give a consistent…
Part of OpenMOSS-Team/SWE-bench-Science.