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Here, we present a database of 69 840 largely novel covalent organic frameworks assembled in silico from 666 distinct organic linkers and four established synthetic routes. Due to their light weights and high internal surface areas, the frameworks are promising materials for methane storage applications. To assess their methane storage performance, we used grand-canonical Monte Carlo simulations to calculate their deliverable capacities. We demonstrate that the best structure, composed of carbon–carbon bonded triazine linkers in the tbdtopology, has a predicted 65-bar deliverable capacity of 216 v STP/v, better than the best methane storage materials published to date. Using our approach, we also discovered other high-performing materials with 300 structures having calculated deliverable capacities greater than 190 v STP/v and 10% of these outperforming 200 v STP/v. To encourage screening studies of these materials for other applications, all structures and their properties were made available on the Materials Cloud.

Thermodynamic uncertainty relations (TURs) relate precision to the dissipation rate, yet the inequalities can be far from saturation. Indeed, in catenane molecular motor simulations, we record precision far below the TUR limit. We further show that this inefficiency can be anticipated by four physical parameters: the thermodynamic driving force, fuel decomposition rate, coupling between fuel decomposition and motor motion, and rate of undriven motor motion. The physical insights might assist in designing molecular motors in the future.