Repair inconsistent energies across equivalent periodic representations
Repair inconsistent energies across equivalent periodic representations: a task in SWE-bench-Science (Harbor dataset). A materials-simulation group is validating an archived diamond calculation with two established periodic electronic-structure workflows. One workflow uses a primitive cell with a…
The task
A materials-simulation group is validating an archived diamond calculation with two established periodic electronic-structure workflows. One workflow uses a primitive cell with a commensurate set of crystal momenta; the other uses the corresponding enlarged real-space cell at the zone center. Both calculations…
Part of OpenMOSS-Team/SWE-bench-Science.