nanohub-simulator-interface

# NanoHUB Simulator Interface ## Purpose The NanoHUB Simulator Interface skill provides access to online nanoscience simulation tools from NanoHUB, enabling quick calculations and educational exploration of nanoscale phenomena. ## Capabilities - Quantum dot simulations (NEMO) - CNT property calculators - Nanowire transport modeling - Band structure visualization - Interactive simulation execution - Result extraction and analysis ## Usage Guidelines ### NanoHUB Integration 1. **Tool Selection** - Identify appropriate simulator - Understand input requirements - Check computational limits 2. **Simulation Execution** - Submit jobs via API - Monitor progress - Retrieve results 3. **Analysis** - Parse output files - Extract key parameters - Visualize results ## Process Integration - Multiscale Modeling Integration - DFT Calculation Pipeline for Nanomaterials ## Input Schema ```json { "tool_name": "string", "input_parameters": {}, "execution_mode": "batch|interactive" } ``` ## Output Schema ```json { "job_id": "string", "status": "completed|running|failed", "results": {}, "output_files": ["string"], "execution_time": "number (seconds)" } ```