DREAMS: Density Functional Theory Based Research Engine for Agentic Materials Simulation

• URL: http://arxiv.org/abs/2507.14267v1
• Date: Fri, 18 Jul 2025 15:26:04 GMT
• Title: DREAMS: Density Functional Theory Based Research Engine for Agentic Materials Simulation
• Abstract summary: We introduce the DFT-based Research Engine for Agentic Materials Screening (DREAMS)<n>DREAMS is a hierarchical, multi-agent framework for DFT simulation that combines a central Large Language Model (LLM) planner agent with domain-specific LLM agents.<n>We validate DREAMS capabilities on the Sol27LC lattice-constant benchmark, achieving average errors below 1% compared to the results of human DFT experts.
• Score: 1.3821435284269523
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: Materials discovery relies on high-throughput, high-fidelity simulation techniques such as Density Functional Theory (DFT), which require years of training, extensive parameter fine-tuning and systematic error handling. To address these challenges, we introduce the DFT-based Research Engine for Agentic Materials Screening (DREAMS), a hierarchical, multi-agent framework for DFT simulation that combines a central Large Language Model (LLM) planner agent with domain-specific LLM agents for atomistic structure generation, systematic DFT convergence testing, High-Performance Computing (HPC) scheduling, and error handling. In addition, a shared canvas helps the LLM agents to structure their discussions, preserve context and prevent hallucination. We validate DREAMS capabilities on the Sol27LC lattice-constant benchmark, achieving average errors below 1\% compared to the results of human DFT experts. Furthermore, we apply DREAMS to the long-standing CO/Pt(111) adsorption puzzle, demonstrating its long-term and complex problem-solving capabilities. The framework again reproduces expert-level literature adsorption-energy differences. Finally, DREAMS is employed to quantify functional-driven uncertainties with Bayesian ensemble sampling, confirming the Face Centered Cubic (FCC)-site preference at the Generalized Gradient Approximation (GGA) DFT level. In conclusion, DREAMS approaches L3-level automation - autonomous exploration of a defined design space - and significantly reduces the reliance on human expertise and intervention, offering a scalable path toward democratized, high-throughput, high-fidelity computational materials discovery.

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