The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture.

Direct air capture (DAC) of CO2 with porous adsorbents such as metal-organic frameworks (MOFs) has the potential to aid large-scale decarbonization. Previous screening of MOFs for DAC relied on empirical force fields and ignored adsorbed H2O and MOF deformation. We performed quantum chemistry calculations overcoming these restrictions for thousands of MOFs. The resulting data enable efficient descriptions using machine learning.