Related papers: Inorganic synthesis-structure maps in zeolites wit…
Zeolites are nanoporous alumino-silicate frameworks widely used as catalysts and adsorbents. Even though millions of distinct siliceous networks can be generated by computer-aided searches, no new hypothetical framework has yet been…
A suite of classifiers was developed to distinguish experimentally synthesized zeolites from computationally predicted zeolite-like structures. Using convolutional neural networks applied to 3D volumetric grids, these classifiers achieve…
Optimizing the synthesis of zeolites and exploring novel frameworks offer pivotal opportunities and challenges in materials design. While inverse design proves highly effective for simpler crystals, its application to intricate structures…
Recognition of structure prototypes from tremendous known inorganic crystal structures has been an important subject beneficial for material science research and new materials design. The existing databases of inorganic crystal structure…
Predicting and directing polymorphic transformations is a critical challenge in zeolite synthesis. Although interzeolite transformations enable selective crystallization, their design lacks predictions to connect framework similarity and…
Synthesis of advanced inorganic materials with minimum number of trials is of paramount importance towards the acceleration of inorganic materials development. The enormous complexity involved in existing multi-variable synthesis methods…
Crystal structure prediction (CSP) is emerging as a powerful method for the computational design of metal-organic frameworks (MOFs). In this article we employ CSP to perform high-throughput exploration of the crystal energy landscape of…
Assessing the synthesizability of inorganic materials is a grand challenge for accelerating their discovery using computations. Synthesis of a material is a complex process that depends not only on its thermodynamic stability with respect…
In this work the framework type was assigned to 1370 zeolite crystals included in the Inorganic Crystal Structure Database.
Amorphous metal-organic frameworks are an important emerging materials class that combine the attractive physical properties of the amorphous state with the versatility of metal-organic framework (MOF) chemistry. The structures of amorphous…
Identifying optimal synthesis conditions for metal-organic frameworks (MOFs) is a major challenge that can serve as a bottleneck for new materials discovery and development. Trial-and-error approach that relies on a chemist's intuition and…
With the advent of self-driving labs promising to synthesize large numbers of new materials, new automated tools are required for checking potential duplicates in existing structural databases before a material can be claimed as novel. To…
Synthesis prediction is a key accelerator for the rapid design of advanced materials. However, determining synthesis variables such as the choice of precursor materials is challenging for inorganic materials because the sequence of…
Even though thermodynamic energy-based crystal structure prediction (CSP) has revolutionized materials discovery, the energy-driven CSP approaches often struggle to identify experimentally realizable metastable materials synthesized through…
The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin film devices, coatings, and catalyst surfaces and plays an…
Zeolitic imidazolate frameworks are widely thought of as being analogous to inorganic AB$_{2}$ phases. We test the validity of this assumption by comparing simplified and fully atomistic machine-learning models for local environments in…
We describe a first open-access database of experimentally investigated hybrid organic-inorganic materials with two-dimensional (2D) perovskite-like crystal structure. The database includes 515 compounds, containing 180 different organic…
We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph singular values reduces the number of features required to…
Glass formation in Zeolitic Imidazolate Frameworks (ZIFs) has garnered significant attention in the field of Metal-Organic Frameworks (MOFs) in recent years. Numerous works have been conducted to investigate the microscopic mechanisms…
Silica polymorphs and zeolites are fundamental to a wide range of industrial applications owing to their diverse structural characteristics, thermodynamic and mechanical stability under varying conditions and due to their geological…