quac.prep
2 Minuten Lesedauer

It provides a searchable database of free past exams and study materials.

While software like Gaussian, ORCA, and Q-Chem are powerful solvers, they lack robust tools for the preliminary stages of data curation—specifically, the transition from a Simplified Molecular Input Line Entry System (SMILES) string to a rigorous three-dimensional molecular structure ready for optimization. quac.prep addresses this gap by providing a standardized layer for structure preparation, conformer searching, and input file generation.