Open Quantum Materials Database (OQMD)

Free

Accelerating materials discovery through high-throughput density functional theory and automated thermodynamic analysis.

Capabilities: Phase stability prediction Convex hull construction Crystal structure optimization Electronic band gap calculation Formation energy analysis

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9.5

Protocol Reliability Score

Overview

The Open Quantum Materials Database (OQMD) is a high-throughput database of thermodynamic and structural properties of materials, calculated using density functional theory (DFT). Developed by the Wolverton Group at Northwestern University, the platform provides a rigorous technical architecture for the computational design of new materials. As of 2026, OQMD remains a cornerstone in the materials informatics ecosystem, hosting over 1.2 million compounds. Its core utility lies in the systematic calculation of formation energies, which enables the construction of multi-element phase diagrams and the identification of ground-state structures. The database leverages the Vienna Ab initio Simulation Package (VASP) for its calculations, ensuring high fidelity for both known experimental structures and predicted hypothetical compounds. For the 2026 market, OQMD serves as a critical training ground for generative AI models and Graph Neural Networks (GNNs) seeking to predict material stability without the computational overhead of ab initio methods. By providing a standardized RESTful API and the qmpy Python library, it facilitates seamless integration into automated research pipelines for battery design, catalysis, and structural alloys.