Lukas Kim

PhD Candidate in THGLab

Studying quantum mechanical metrics of chemical bond order and their applications to reactive force fields and molecular dynamics

Comp. Chem.

• nanoreactor - ASE mplementation of the nanoreactor protocol
• monte-carlo-barostat - ASE implementation of the Monte Carlo Barostat
• torchpose3d - Naïve PyTorch translation of the superpose algorithm for point-cloud registration
• periodic-interpolation - Boid-like heuristic for discerning physical linear interpolations across periodic boundaries

LLM/MCP

• mol-mcp - Amalgamation of modular tools and agents for computational chemistry tasks
• chemspace-mcp - Chemspace API tools to search for synthesizable building blocks and screening compounds
• llamacpp-mcp - LlamaCpp inference wrapped as an MCP tool and applied to SmileyLlama

Toys

• FRACTRAN - Python interpreter for the esoteric programming language FRACTRAN by John Conway
• shamrockFinder - Defunct web scraping tool for searching zip codes for McDonald's Shamrock shakes