Atomistic Toolkit MCP Server\
\ \u003e [!NOTE]\ \u003e This project is under active development. Not everything is working yet.\ \ An MCP-compatible server providing atomistic simulation capabilities through ASE, pymatgen, and machine learning interatomic potentials (MLIPs).\ \
Features\
ASE Tools\
- Structure creation and manipulation\
- Geometry optimization\
- File I/O operations (read/write structures)
