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arXiv · 2512.00977

Crystalyse: a multi-tool agent for materials design

Ryan Nduma·Hyunsoo Park·Aron Walsh
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Abstract

We present Crystalyse, an open, provenance-enforced scientific agent for computational materials design of inorganic crystals that orchestrates tools for compositional screening, crystal structure generation, and machine-learning force-field evaluation. Crystalyse offers three operating modes to trade exploration speed against validation depth: creative (rapid query), adaptive (context-aware routing) and rigorous (comprehensive checks). We release the underlying source code and evaluation scripts to enable plug-and-play use and development. In demonstrations on quaternary oxide exploration, sodium-ion cathode design, and lead-free indoor photovoltaic candidate generation, the agent integrates chemical compound generation with fast stability and property filters. Under adversarial testing, provenance enforcement eliminated material-property hallucinations (a broad adversarial suite pass rate reached 86% from a 57% baseline). Crystalyse provides an agentic artificial intelligence system that can complement existing materials design pipelines, assisting in hypothesis generation while preserving transparency and reproducibility.

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Ryan Nduma, Hyunsoo Park, Aron Walsh. 2025-11-30. Crystalyse: a multi-tool agent for materials design. https://arxiv.org/abs/2512.00977

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