How to build a Model Context Protocol (MCP) server that lets Claude and other AI assistants query the Materials Project materials database.
Build an interactive particle trajectory simulation workflow and chatbot with Nodeology using prompt templates and plain Python functions.
“Deep Research” for Scientific Literature ReviewFebruary 2025
Can OpenAI and Gemini Deep Research produce rigorous scientific literature reviews? A head-to-head test on generative models for crystal structures.
A Python workflow that identifies neighbors around a target site and enumerates symmetry-distinct local doping patterns in crystal structures.
“Wave Tracker” for Pressure Swing AdsorptionJanuary 2025
A wave-tracking implementation of equilibrium theory that analyzes pressure swing adsorption cycles without expensive PDE-based simulations.
Train a cluster expansion on DFT data with icet, then use MatOpt to formulate a MILP that finds the optimal atomic arrangement for target properties.
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