Material Reaction Network Prediction

Goal

To predict the optimal sequence of thermodynamically favorable chemical reactions (pathways) needed to synthesize a target generic solid-state material from a set of starting precursors. This skill enumerates large, competitive reaction networks and solves for minimum-energy paths using the materialsproject/reaction-network code and Materials Project API thermodynamics data.

Instructions

1. Reaction Enumeration

Explore the landscape of competing reactions within a specific chemical system by explicitly generating balanced equations.

# Env: base-agent
python .agents/skills/mat-reaction-network/scripts/enumerate_reactions.py --chemsys Ba-Ti-O --enumerator-type basic_open --open-phases O2 --temperature 1000 --limit 10

• --chemsys: The chemical system to restrict search to.
• --enumerator-type: The algorithm used to propose reactions (basic, basic_open, minimize_gibbs, minimize_grand_potential).
• --open-phases: (Specific to basic_open) allow materials to be freely consumed or produced from an infinite reservoir (like environmental O2).
• --temperature: Synthesis temperature (Kelvin), affects Gibbs adjustments.
• --limit: Maximum number of elementary reactions to print.