xtb-mcp-server
3.4
If you are the rightful owner of xtb-mcp-server and would like to certify it and/or have it hosted online, please leave a comment on the right or send an email to henry@mcphub.com.
The XTB MCP Server is a specialized server designed to facilitate the generation of input files for Extended Tight-Binding (XTB) quantum chemistry calculations.
generate_xtb_input_package
Generate complete XTB input file packages
convert_structure_file_format
Convert between molecular structure formats
validate_xtb_input_files
Validate XTB input file syntax and parameters
generate_xcontrol_file
Generate XTB control files with specific settings
explain_xtb_parameters
Get detailed explanations of XTB parameters