Indranil2020/crystal_mcp_server
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Crystal Structure Generator MCP Server is a comprehensive server designed for generating accurate crystal structures for various scientific calculations.
Tools
Functions exposed to the LLM to take actions
generate_crystal
Generate a crystal structure with specified composition and space group.
generate_space_group_scan
Scan multiple space groups to find stable structures.
make_supercell
Create supercell from existing structure.
generate_slab
Generate surface slab for DFT calculations.
analyze_symmetry
Detect and analyze crystal symmetry.
validate_structure
Validate crystal structure quality.
optimize_structure_mlff
Optimize structure using MLFF.
ground_state_search
Find ground state across space groups.
export_structure
Export structure to multiple formats.
Prompts
Interactive templates invoked by user choice
No prompts
Resources
Contextual data attached and managed by the client