A FastMCP server for **atomistic modeling workflows** powered by ASE, pymatgen, and modern ML interatomic potentials.
A FastMCP server for atomistic modeling workflows powered by ASE, pymatgen, and modern ML interatomic potentials.
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| Tool | What it does |
|---|---|
| ready-to | call MCP tools** for common simulation tasks, |
| file | first outputs** that are easy to inspect/reuse, |
| deployment | ready HTTP app** with health and server-card endpoints. |
| build_structure_workflow | analyze_structure_workflow |
| write_structure_workflow | optimize_structure_workflow |
| single_point_workflow | run_md_workflow |
| analyze_trajectory_workflow | autocorrelation_workflow |
| surface | indices, layers, vacuum |
| supercell | size, base_structure_type, base_crystal_system, base_lattice_constant, base_kwargs |
| bicrystal | grain_size, interface_axis, rotation_angle, rotation_axis, interface_gap |
| polycrystal | num_grains, grain_size, rotation_angle |
| mcp_server.py | Preserve http_app.py compatibility behavior unless intentionally changing deployment contracts. |
Read, search and edit files inside allowed directories with the Model Context Protocol reference Filesystem server.
Retrieve version-aware library documentation and code examples with Context7 MCP, using resolve-library-id and query-docs.
MCP server for AiList — search and discover Ai projects from Claude Code
Predict anything with Chronulus AI forecasting and prediction agents.
Connects to a GitLab project and provides pipeline failure information and merge request details to AI assistants.
Self-evolving MCP for Cocos Creator — multi-instance bridges, Agent Skills, stdio server, extension, and Cursor setup