Click on "Deploy Server".
Wait a few minutes for the server to deploy. Once ready, it will show a "Started" state.
In the chat, type @ followed by the MCP server name and your instructions, e.g., "@gems-mcp list available thermodynamic systems"
That's it! The server will respond to your query, and you can continue using it as needed.
Here is a step-by-step guide with screenshots.
封装 xGEMS 库的热力学模拟 CLI 工具和 MCP Server，供 AI Agent 和研究者调用。
gemscli/
├── gems_cli/ # Python 包
│ ├── engine.py # GemsEngine 核心封装 + GemsExplorer
│ ├── cli.py # CLI 入口 (gems-cli)
│ ├── mcp_server.py # MCP Server (gems-mcp)，4 个工具
│ ├── utils.py # 单位转换、路径解析
│ └── templates/ # JSON 模拟模板
├── data/systems/ # 7 个预导出的 GEMS3K 热力学系统
├── examples/ # 使用示例 + 论文复现脚本
├── docs/ # 技术文档
├── GEMS3.11.2/ # GEM-Selektor 分发包（二进制 + 数据库）
└── pyproject.tomlRelated MCP server: MoziChem-Hub MCP Server
conda config --add channels conda-forge
conda create -n gems python=3.11 -y
conda activate gems
conda install xgems -y
pip install mcp # MCP Server 依赖
pip install -e . # 开发模式安装# 列出可用系统
gems-cli --list-systems
# 查看系统元数据
gems-cli --system-info calcite
# 运行平衡计算（内联参数）
gems-cli --system calcite --T 25 --P 1 \
--bulk-composition '{"Ca":0.01,"C":0.01,"H":111,"O":55.5}'
# 运行平衡计算（JSON 文件）
gems-cli --input gems_cli/templates/aragonite_calcite.jsongems-mcp # stdio 模式（默认）
gems-mcp --transport sse --port 8765 # SSE 模式系统 | 元素 | 相 | 说明 |
| 10 | 13 | Ca-C-O-H 地球化学，文石/方解石平衡 |
| 24 | 110 | 完整水泥水化（C-S-H, CH, AFt, AFm 等） |
| 7 | 4 | Fe²⁺/Fe³⁺ 氧化还原体系 |
| 8 | 7 | 铀在粘土矿物上的离子交换吸附 |
| 13 | 84 | 硅酸盐水泥浸出 |
| 13 | 81 | 砂浆骨料溶解 |
| 8 | ~30 | C4AF 铁铝酸盐强制碳化（从 PC_leaching 精简） |
本项目已通过以下文献的热力学模拟结果验证：
Ma Z, Jiang Y, Ding T, et al. Elucidating the behaviours and mechanisms of enforced carbonation in ferrite. Cement and Concrete Research, 2025, 195: 107916. DOI: 10.1016/j.cemconres.2025.107916
Kim N, Seo J, Jang J G, et al. Thermodynamic modeling of carbonated Portland cement under groundwater and seawater conditions. Cement and Concrete Composites, 2025, 162: 106141. DOI: 10.1016/j.cemconcomp.2025.106141
Gao W, Zhao M, Li C, et al. Synergistic mechanisms of multiple components in lithium slag-based low-carbon cement: Multi-scale insights from thermodynamic modeling to hydration-driven microstructural evolution. Cement and Concrete Composites, 2026, 162: 106508. DOI: 10.1016/j.cemconcomp.2026.106508
Pang L, Sun J, Provis J L, et al. Thermodynamic simulation-assisted design of the electrolytic manganese residue-slag-Ca(OH)₂ cementitious system. Cement and Concrete Research, 2025. DOI: 10.1016/j.cemconres.2025.108119
xGEMS 源码: https://bitbucket.org/gems4/xgems
xGEMS Jupyter 示例: https://github.com/gemshub/xgems-jupyter
GEM-Selektor 文档: https://gemshub.github.io/start/gemselektor/documentation/
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