Repair inconsistent periodic molecular energy representations
Repair inconsistent periodic molecular energy representations: a task in SWE-bench-Science (Harbor dataset). A small research group uses the supplied high-level Python interface to compare single-point energies for a heteroatom-rich molecular model in several valid periodic-cell representations…
The task
A small research group uses the supplied high-level Python interface to compare single-point energies for a heteroatom-rich molecular model in several valid periodic-cell representations. The calculations finish and return finite values, but the results are not reliable enough for a scientific workflow.
Part of OpenMOSS-Team/SWE-bench-Science.