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Introduces a foundational refactoring of the energy calculation framework, elevating the scientific rigor and comparability of SCREAM++. This release overhauls the core architecture to distinguish between a rapid, internal `OptimizationScore` and a physically meaningful, absolute `TotalSystemEnergy`. By pre-calculating a constant energy offset, the engine now efficiently bridges these two concepts, ensuring all reported energies are directly comparable across different optimization runs and against the initial input structure. This milestone transforms SCREAM++ from a powerful optimization tool into a robust scientific instrument, providing users with reliable, absolute energy metrics for rigorous structural validation.
Overdue by 3 day(s)•Due by August 7, 2025•0/1 issues closed