nanohub-simulator-interface

name	nanohub-simulator-interface
description	NanoHUB tool interface skill for accessing educational and research nanoscience simulations
allowed-tools	["Read","Write","Glob","Grep","Bash"]
metadata	{"specialization":"nanotechnology","domain":"science","category":"computational","priority":"low","phase":6,"tools-libraries":["NanoHUB API","Rappture toolkit"]}
graph	{"domains":["domain:nanotechnology"],"skillAreas":["skill-area:mathematical-reasoning","skill-area:physics-simulation","skill-area:data-analysis"],"workflows":["workflow:experiment-design"],"roles":["role:research-engineer"]}

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

{
  "tool_name": "string",
  "input_parameters": {},
  "execution_mode": "batch|interactive"
}

Output Schema

{
  "job_id": "string",
  "status": "completed|running|failed",
  "results": {},
  "output_files": ["string"],
  "execution_time": "number (seconds)"
}