QMOF150 Quantum Chemistry Dataset

QMOF150 is a quantum chemistry dataset released by Meta and Cambridge University in 2025. The related paper results are:All-atom Diffusion Transformers: Unified generative modeling of molecules and materials”, which aims to accelerate the discovery of quantum materials.

The dataset contains approximately 14,000 metal-organic frameworks (MOFs) and coordination polymers. Experimentally characterized MOFs are included with their computed properties after structural relaxation via DFT, including but not limited to optimized geometry, energy, band gap, charge density, density of states, partial charge, spin density, and bond order.