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Large-scale, high-impact datasets that push the boundaries of materials science

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OMol25: A Large-Scale Electronic Structure Dataset for Accelerating Molecular Machine Learning

An open dataset of 500 terabytes comprising electronic densities, wavefunctions, and molecular orbital information from over 4 million high-accuracy density functional theory calculations.

~500 TB
Quantum Chemistry & ML
October, 6 2025
CC-BY-4.0

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