chem-ts-optimization
Pass
Audited by Gen Agent Trust Hub on Jun 19, 2026
Risk Level: SAFE
Full Analysis
- [SAFE]: The skill implements standard chemical simulation workflows using the Atomic Simulation Environment (ASE) and the Sella optimizer. The logic is transparent and focused on scientific computing tasks.
- [EXTERNAL_DOWNLOADS]: The skill references established scientific model backends, including MACE (MACE-OFF23) and FAIRChem (UMA), which are well-known resources in the computational chemistry community. These downloads are performed through a standard project-internal wrapper (
load_wrapper). - [COMMAND_EXECUTION]: The skill executes a Python script (
optimize_ts_sella.py) to run simulations. The command-line arguments are structured and do not allow for arbitrary shell command injection. - [DATA_EXPOSURE]: The script uses standard temporary directory management (
tempfile.mkdtemp) for caching vibrational data during calculations and ensures cleanup after completion.
Audit Metadata