mat-defect-energy-dft
Pass
Audited by Gen Agent Trust Hub on Jun 19, 2026
Risk Level: SAFE
Full Analysis
- [SAFE]: The skill implements legitimate scientific workflows using established libraries including pymatgen and atomate2. No malicious patterns, such as obfuscation, credential harvesting, or unauthorized data exfiltration, were identified.
- [COMMAND_EXECUTION]: The skill executes local Python scripts (
generate_defect_structures.py,parse_defect_results.py) and invokes atomate2 via MCP tools. These operations are restricted to generating material structure files and processing simulation results within the user's workspace. - [EXTERNAL_DOWNLOADS]: Documentation references reputable scientific journals (Physical Review Letters, Review of Modern Physics) and official GitHub repositories associated with the author and established research organizations.
- [SAFE]: The scripts contain minor functional inconsistencies (e.g., references to a non-shipped
src.utilsmodule and potential attribute errors in script arguments), which are characteristic of research code but pose no security risk.
Audit Metadata