docs: add detailed project overview and setup instructions in README.md

README.md

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+# MatMaster Agent Project
+
+A multi-agent based platform for materials science computation and data analysis, integrating various computational
+tools and database interfaces to provide intelligent solutions for materials research.
+
+## Project Structure
+
+```text
+.
+├── README.md # Project documentation
+├── __init__.py # Python package initialization
+├── agents/ # Agent modules directory
+│ ├── matmaster_agent/ # Main agent module
+│ │ ├── base_agents/ # Base agent classes
+│ │ ├── ABACUS_agent/ # ABACUS calculation agent
+│ │ ├── DPACalculator_agent/ # DPA calculation agent
+│ │ ├── HEACalculator_agent/ # HEA calculation agent
+│ │ ├── HEA_assistant_agent/ # HEA assistant agent
+│ │ ├── INVAR_agent/ # INVAR materials agent
+│ │ ├── MrDice_agent/ # Materials database agent
+│ │ ├── chembrain_agent/ # ChemBrain analysis agent
+│ │ ├── ssebrain_agent/ # Solid-state electrolyte agent
+│ │ └── ... # Other specialized domain agents
+│ └── __init__.py
+├── evaluate/ # Evaluation module
+│ ├── experiments/ # Experimental evaluations
+│ ├── metric/ # Evaluation metrics
+│ └── base/ # Evaluation base classes
+├── pyproject.toml # Python project configuration
+└── uv.lock # Dependency lock file
+```
+
+## Features
+
+### Computational Tools Integration
+
+- **ABACUS**: First-principles calculations
+- **DPA Calculator**: Deep potential calculations
+- **HEA Calculator**: High-entropy alloy calculations
+
+### Specialized Domain Agents
+
+- **Chemical Materials Analysis**: Molecular structure, reaction path analysis
+- **Solid-State Electrolyte Research**: Ion conductor material screening and analysis
+- **Thermoelectric Materials**: Thermoelectric property calculation and optimization
+- **Superconducting Materials**: Superconducting characteristic analysis and prediction
+- **Perovskite Materials**: Photovoltaic material research and design
+
+### Database Interfaces
+
+- **MrDice**: Materials database query
+
+### Auxiliary Tools
+
+- Structure generation and optimization
+- Trajectory analysis
+- Document parsing
+- Reaction path planning
+
+## Installation & Usage
+
+### Requirements
+
+- Python 3.12+
+- google-adk
+- uv
+
+### Installation Steps
+
+```bash
+# Clone the project
+git clone <repository-url>
+cd MatMaster/
+
+# Install dependencies
+uv sync
+```
+
+## Configuration
+
+The project uses `pyproject.toml` for dependency management, including:
+
+- Model API key settings
+
+- Computational resource allocation
+
+- Database connection configuration
+
+- Log level settings
+
+## Evaluation System
+
+The project includes a comprehensive evaluation module supporting:
+
+- Single-turn dialogue evaluation
+
+- Multi-turn dialogue evaluation
+
+- Task transfer quality assessment
+
+- Human simulation evaluation
+
+## Contributing
+
+Welcome to submit Issues and Pull Requests to help improve the project.
+
+## Support
+
+Please submit Issues or contact the development team if you have any questions.