The Materials Genome Initiative catalyzed the proliferation of centralized platforms--SaaS, PaaS, and IaaS--that aggregate computational and experimental resources for accelerated materials discovery. In parallel, breakthroughs in large language models (LLMs) and autonomous agents have created powerful new reasoning capabilities for scientific research. Yet a critical "last mile" problem remains: while we possess world-class models and vast repositories of materials data, we lack the organizational infrastructure to compose these capabilities securely across institutional boundaries. The development of structural and functional materials for harsh service environments--high-temperature alloys, radiation resistant steels, corrosion-resistant coatings--remains characterized by long-term iteration, mechanistic complexity, and high domain expertise--demands that exceed both monolithic agent systems and traditional centralized platforms. To address this gap we propose OpenAaaS, an open-source hierarchical and distributed Agent-as-a-Service framework that enables organized multi-agent collaboration for intelligent materials design. OpenAaaS is built on a single foundational principle: code flows, data stays still. A Master Agent plans and decomposes complex research tasks without requiring direct access to subordinate agents' managed data and computational resources. Sub-agents, deployed as near-data execution nodes, retain full sovereignty over local datasets, proprietary algorithms, and specialized hardware. This architecture guarantees that raw data never leaves its domain of origin while enabling cross-scale, cross-domain secure integration of previously isolated materials intelligence silos. We validate the framework through two representative case studies: (i) AlphaAgent, an evidence-grounded materials literature analysis executor that achieves 4.66/5.0 on deep analytical questions against single-pass RAG baselines; and (ii) an ultra-large-scale hexa-high-entropy alloy descriptor database service that demonstrates secure near-data execution and domain-specific scientific workflows under strict data-sovereignty constraints. OpenAaaS establishes a principled pathway toward "organized research" via agent collectives, offering a scalable foundation for next-generation materials intelligent design platforms. All source code is available at https://github.com/Wolido/OpenAaaS.
Computational materials science and chemistry span vast knowledge domains and fractured software ecosystems. Although large language models (LLMs) have demonstrated research capabilities, scaling monolithic agents to manage the rigor and complexity of atomistic research remains a challenge. Here, we introduce AtomisticSkills, an open-source harness framework that empowers general-purpose AI coding agents to conduct atomistic research across materials science, chemistry, and drug discovery. By hierarchically decomposing scientific workflows into agent skills and tools, AtomisticSkills provides agents with modular, extensible, and plug-and-play research capabilities. The framework integrates more than 100 human-curated multidisciplinary skills, including database access, thermodynamics and kinetics modeling, and diverse simulation engines employing machine learning interatomic potentials (MLIPs) and density functional theory (DFT). We validate its functional coverage against scientific literature and demonstrate robust orchestration capabilities across diverse scientific campaigns: generative design of Li-ion solid-state electrolytes, high-throughput screening of metal-organic frameworks for CO2 capture, autonomous MLIP benchmarking and fine-tuning, multi-stage structure-based virtual screening for drug design, multimodal X-ray diffraction pattern analysis, and screening of Fe-oxide catalysts for oxygen evolution reaction. AtomisticSkills provides a critical agent infrastructure towards building fully autonomous AI scientists.
Agentic AI systems increasingly connect large language models (LLMs) to external scientific tools, yet whether and when tool access improves prediction accuracy remains uncharacterized. We present AGAPI (AtomGPT.org API), an open access platform integrating eight open-source LLMs with 18 REST endpoints (28 agent tools, 50 web apps) spanning materials databases, force fields, tight-binding band structures, X-ray diffraction, and protein structure. A three-evaluation residual decomposition on JARVIS-Leaderboard electronic-structure test sets separates agent pipeline fidelity from inherited density functional theory (DFT) functional bias. For bulk modulus and bandgap the agent reproduces JARVIS-DFT entries to numerical precision, so the experimental-reference degradation is functional bias, not agentic malfunction. On memorization-resistant test sets (57 defective supercells, 60 hypothetical compositions), tool-augmented mean absolute error (MAE) is below 0.005 eV versus 1.25 to 1.86 eV tool-free, confirming tools are indispensable where parametric knowledge is unavailable. We further demonstrate autonomous multi-step workflows including 10-operation defect-engineering pipelines. AGAPI is available at https://github.com/atomgptlab/agapi.
Large Language Models (LLMs) are increasingly embedded in agentic frameworks for scientific discovery. First-principles materials computation imposes a demanding standard for autonomy: successful execution depends on internally consistent inputs, supervision of long-running calculations, and verified outputs. Here we present VASP Agent, a coding-agent-centered system that combines reusable domain skills, deterministic tools, workspace-state inspection, runtime evidence, and scientific guardrails to execute multi-step VASP calculations. The system is evaluated across multiple tasks including structural relaxation, bandgap calculation, equilibrium lattice constant determination, and CO/Pt(111) adsorption. VASP Agent completes all evaluated cases, and its computed numerical results are compared with those obtained using pymatgen and other agentic tools. When large deviations occur, the calculation parameters produced by VASP Agent are more appropriate than those produced by LLM-based workflows. Failure analysis shows that errors that terminate fixed pipelines can be diagnosed and recovered under agentic control.