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To retrieve and compare scientific data of simulations and experiments in materials science, data needs to be easily accessible and machine readable to qualify and quantify various materials science phenomena. The recent progress in open…
Direct air capture of Carbon Dioxide is a technical solution that does not rely on natural processes to capture CO2 from the atmosphere. In DAC, the filter material is designed to specifically bind CO2 molecules. Hence a high-capacity…
Metal-organic frameworks (MOFs) are highly promising for carbon capture, yet navigating their vast design space remains challenging. Recent deep generative models enable de novo MOF design but primarily act as feed-forward structure…
Hydrogen is deemed as an attractive energy carrier alternative to fossil fuels, and it is required to store for many applications. Physisorption is one of the promising ways to store H$_2$ for its practical applications. Covalent Organic…
We investigate the existence of linear magnetism in the metal organic framework materials MOF-74-Fe, MOF-74-Co, and MOF-74-Ni, using first-principles density functional theory. MOF-74 displays regular quasi-linear chains of open-shell…
We search for new superhard B-N-O compounds with an iterative machine learning (ML) procedure, where ML models are trained using sample crystal structures from evolutionary algorithm. We first use cohesive energy to evaluate the…
Facilitating the application of machine learning to materials science problems will require enhancing the data ecosystem to enable discovery and collection of data from many sources, automated dissemination of new data across the ecosystem,…
We have theoretically investigated the elastic properties of three topologically identical zeolitic imidazolate frameworks: ZIF-4, ZIF-62 and TIF-4, by means of ab initio calculations. The ZIFs are a subset of metal organic frameworks…
Metal-organic frameworks (MOFs) are a major target of machine-learning-based property prediction, yet most models assume that a single framework representation maps to a single property value. This assumption becomes problematic for…
Two-dimensional covalent organic frameworks (2D COFs) are an interesting class of 2D materials since their reticular synthesis allows the tailored design of structures and functionalities. For many of their applications the mechanical…
We show clear experimental evidence of co-operative terahertz (THz) dynamics observed below 3 THz (~100 cm-1), for a low-symmetry Zr-based metal-organic framework (MOF) structure, termed MIL-140A [ZrO(O2C-C6H4-CO2)]. Utilizing a combination…
The wide variety of complex physical behavior exhibited in transition metal oxides, particularly the perovskites A$B$O$_3$, makes them a material family of interest in many research areas, but the drastically different electronic structures…
Metal-organic framework (MOFs) are nanoporous materials that could be used to capture carbon dioxide from the exhaust gas of fossil fuel power plants to mitigate climate change. In this work, we design and train a message passing neural…
We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than…
Two-dimensional (2D) metal-organic frameworks (MOFs) in a kagome lattice can exhibit strong electron-electron interactions, which can lead to tunable quantum phases including many exotic magnetic phases. While technological developments of…
Recent developments dedicated to the building of multiscale mechanical and chemical constitutive laws for energetic molecular crystals are presented and discussed. In particular, various tools have been specifically incorporated in…
Atomistic models like tight-binding (TB), bond-order potentials (BOP) and classical potentials describe the interatomic interaction in terms of mathematical functions with parameters that need to be adjusted for a particular material. The…
Generative models and machine learning promise accelerated material discovery in MOFs for CO2 capture and water harvesting but face significant challenges navigating vast chemical spaces while ensuring synthetizability. Here, we present…
Transition-metal centers are the active sites for many biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations based on generalized-gradient approximations often fail to…
Quantum-mechanical (QM) simulations, thanks to their predictive power, can provide significant insights into the nature and dynamics of defects such as vacancies, dislocations and grain boundaries. These considerations are essential in the…