The Agent Skills Directory

[SAFE]: The skill's primary function is to perform scientific calculations (Mean Square Displacement and Arrhenius fitting) using established libraries such as pymatgen and ase.
[COMMAND_EXECUTION]: The skill executes local Python scripts (analyze_diffusion.py and calculate_activation_energy.py) to process simulation data. These scripts perform standard file I/O for reading trajectories (.traj) and writing results (.json, .png).
[DATA_EXPOSURE]: No hardcoded credentials or sensitive file paths (e.g., SSH keys, environment variables) are accessed or exposed.
[EXTERNAL_DOWNLOADS]: No network requests, remote script downloads (e.g., via curl or wget), or external package installations are performed.
[PROMPT_INJECTION]: The instructions in SKILL.md are purely technical and do not contain any patterns attempting to override agent safety guidelines or system prompts.
[OBFUSCATION]: No obfuscated code, encoded strings, or hidden URLs were found in the provided files.
[SAFE]: The use of the file:// protocol in the example documentation refers to local resource paths for rendering images and does not represent a security risk.

mat-diffusion-analysis