Towards Accurate and Scalable High-throughput MOF Adsorption Screening: Merging Classical Force Fields and Universal Machine Learned Interatomic Potentials

Satyanarayana Bonakala, Mohammad Wahiduzzaman, Taku Watanabe +2

High-throughput computational screening (HTCS) of gas adsorption in metal-organic frameworks (MOFs) typically relies on classical generic force fields such as the Universal Force F…