Worked on the ClementiGroup/mlcg repository to enhance documentation and repository hygiene, focusing on improving onboarding and reproducibility for simulation workflows. Delivered detailed explanations of the coordinate data format and its relationship to simulation parameters in the README, covering both multi-molecule and single-molecule use cases. Updated a Jupyter notebook example by correcting the input YAML file path, ensuring that users can reliably reproduce results. Additionally, refined the .gitignore configuration to exclude new model and configuration files, reducing repository clutter. Utilized Markdown, Python, and YAML, applying skills in documentation, configuration management, and code refactoring to support future development and collaboration.