We’re excited to release a new Density Functional Theory (DFT) dataset, Open Molecules 2025 (OMol25), that extends the family of Meta’s open science simulation datasets—which include Open Catalyst 2020-2022, Open DAC 2023, and Open Materials 2024—to molecular chemistry. Foundational quantum chemistry methods like DFT can be used to predict properties of molecules and materials at the atomic-level scale, especially in complex scenarios where chemical bonds are breaking and forming.

As the largest and most diverse dataset of high-accuracy quantum chemistry calculations for biomolecules, metal complexes, and electrolytes, OMol25 enables unprecedented accuracy in atomic-scale design in healthcare and energy storage technologies.
Previous molecular datasets were much smaller, with simulations that only included 20 to 30 atoms and limited elements. Requiring 6 billion core hours of compute, the OMol25 dataset is a major leap forward with configurations up to 10 times larger, including complex interactions between many different elements.