docs: Improve documentation and code comments

.gitignore

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+# --- .gitignore 内容开始 ---
+
+# 1. 忽略 LAMMPS 日志和轨迹文件
+log.lammps
+*.log
+*.lammpstrj
+
+# 2. 忽略数据结构文件
+*.data
+POSCAR
+CH4.txt
+*pt
+*.pt
+*.pkl
+# 3. 忽略大模型权重文件 (通常不建议传大文件到 git，除非你需要)
+
+# 4. 忽略 Python 编译缓存和打包文件
+__pycache__/
+*.egg-info/
+build/
+dist/
+*.zip
+lammps/
+# --- .gitignore 内容结束 ---

CONTRIBUTING.md

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+# Contributing Guide
+
+Thank you for your interest in AlphaNet! We welcome all forms of contributions.
+
+## How to Contribute
+
+### Reporting Issues
+
+If you find a bug or have a feature suggestion, please submit an issue on GitHub:
+
+1. Use a clear title describing the issue
+2. Provide reproduction steps
+3. Include environment details (OS, Python version, CUDA version, etc.)
+4. Attach error logs if applicable
+
+### Submitting Code
+
+1. Fork this repository
+2. Create your feature branch (`git checkout -b feature/AmazingFeature`)
+3. Commit your changes (`git commit -m 'Add some AmazingFeature'`)
+4. Push to the branch (`git push origin feature/AmazingFeature`)
+5. Create a Pull Request
+
+### Code Standards
+
+- Follow PEP 8 style guide
+- Add docstrings to functions and classes
+- Keep code clean and readable
+- Add comments for complex logic
+
+### Commit Message Convention
+
+- Use clear English descriptions
+- Format: `<type>: <description>`
+- Types: feat(new feature), fix(bug fix), docs(documentation), style(formatting), refactor, test, chore(build)
+
+Examples:
+```
+feat: add multi-GPU training support
+fix: fix numerical stability in ZBL potential calculation
+docs: update installation instructions in README
+```
+
+## Development Setup
+
+```bash
+# Clone repository
+git clone https://github.com/zmyybc/AlphaNet.git
+cd AlphaNet
+
+# Create development environment
+conda create -n alphanet-dev python=3.9
+conda activate alphanet-dev
+
+# Install dev dependencies
+pip install -r requirements.txt
+pip install -e .
+
+# Run tests
+python -m pytest tests/
+```
+
+## Contact
+
+For any questions, please reach out via GitHub Issues or Discussions.