MOF-ChemUnity-Core

MOF-ChemUnity-Core: DFT-optimized MOF structures and computed properties Computational data resources for **MOF-ChemUnity-Core**, which adds a first-principles property layer to the CoRE MOF database. All structures were optimized with FT UMA-ODAC w/ 15- step DFT; the optimized geometries are the reference cells for every property below. Contents - **DFT-optimized structures** — 7,237 CIFs, with checked by multiple structure checkers. - **DDEC06 structures** — 5,419 CIFs with partial atomic charges, ready for GCMC and MD simulations. - **Fine-tuned UMA-ODAC model** — model weights and the fine-tuning dataset (energies, forces, stresses). - **Computed properties** — elastic tensors and moduli (with npz file recorded row data), phonon yaml files, and simulated gas adsorption. Files are named by CoRE MOF identifier, so all four resources can be joined by filename. Each archive has a CSV manifest of the deposited entries.