mat-reaction-network

What problem does it solve?

It predicts thermodynamically favorable solid-state inorganic synthesis pathways by enumerating competing balanced reactions and solving for minimum-energy (minimum-cost) multi-step routes from given precursors to a target material.

Core Features & Use Cases

• Reaction enumeration from Materials Project thermodynamics: Generates a large reaction network for a specified chemical system and temperature using materialsproject/reaction-network.
• Pathway search to synthesize a target: Finds candidate elementary pathways and resolves combinations that approximate an overall net synthesis reaction from specific precursors.
• Open-system modeling for atmospheres: Supports open phases/chemical potential approaches for air-like or reservoir-like synthesis conditions.
• Use case: Given precursor candidates (e.g., oxides or carbonates) and a target phase (e.g., BaTiO3), it helps identify the most favorable step sequences and compares alternative precursor sets to highlight bottlenecks and competing sinks.

Quick Start

Use the mat-reaction-network skill to predict pathways by asking: "Predict thermodynamically optimal reaction pathways to synthesize BaTiO3 from precursors BaO and TiO2 at 1000 K, and return the top 5 candidate pathways."