Open Molecules 2025
Open Molecules 2025 (OMol25)
100 million quantum-chemistry calculations, given away
Latest: OMol25 (May 2025)
A landmark quantum-chemistry dataset released May 2025: over 100 million DFT calculations spanning biomolecules, electrolytes and metal complexes, with systems up to 350 atoms — an order of magnitude beyond typical 20-30-atom calculations. Built to train neural network potentials that approach DFT accuracy at a fraction of the cost, and released openly on Hugging Face.
Why it matters
With over 100 million DFT calculations on systems up to 350 atoms, spanning biomolecules, electrolytes and metal complexes, OMol25 is an order of magnitude beyond typical quantum-chemistry datasets. It is the training bed for UMA and for neural network potentials that approach DFT accuracy at a fraction of the cost.
Facts
- Producing OMol25 consumed billions of CPU core-hours of density functional theory — one of the largest compute donations to open chemistry ever made.
Try it yourself
Dataset and models on Hugging Face ↗ Try the UMA demo trained on it ↗ Read the paper ↗
Lineage
Sources
arXiv ↗Hugging Face ↗Meta AI blog ↗