mat-sample-pes-by-md
Pass
Audited by Gen Agent Trust Hub on Jun 19, 2026
Risk Level: SAFECOMMAND_EXECUTIONEXTERNAL_DOWNLOADS
Full Analysis
- [COMMAND_EXECUTION]: The skill provides a unified CLI script (run_sampling.py) and instructions for executing it within specific conda environments (matgl-agent, mace-agent) to perform simulations.- [EXTERNAL_DOWNLOADS]: The documentation includes instructions for fetching atomic structures from the Materials Project via an MCP tool, which is a standard procedure in computational materials science.- [SAFE]: The skill implementation leverages standard libraries such as ASE (Atomic Simulation Environment), Scikit-learn, and PyTorch for scientific computing and data analysis.- [SAFE]: Configuration and metadata are handled using safe serialization methods like yaml.safe_dump. While pickle.dump is used for trajectory data, it is only utilized for creating output files and not for loading external, potentially untrusted data.
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