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Data mining for materials: Computational experiments with AB compounds

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Materials science

Materials science is an interdisciplinary field of researching and discovering materials. Materials engineering is an engineering field of finding uses for materials in other fields and industries. The intellectual origins of materials science stem from the Age of Enlightenment, when researchers began to use analytical thinking from chemistry, physics, and engineering to understand ancient, phenomenological observations in metallurgy and mineralogy. Materials science still incorporates elements of physics, chemistry, and engineering.

Data analysis

Data analysis is the process of inspecting, cleansing, transforming, and modeling data with the goal of discovering useful information, informing conclusions, and supporting decision-making. Data analysis has multiple facets and approaches, encompassing diverse techniques under a variety of names, and is used in different business, science, and social science domains. In today's business world, data analysis plays a role in making decisions more scientific and helping businesses operate more effectively.

Distance (graph theory)

In the mathematical field of graph theory, the distance between two vertices in a graph is the number of edges in a shortest path (also called a graph geodesic) connecting them. This is also known as the geodesic distance or shortest-path distance. Notice that there may be more than one shortest path between two vertices. If there is no path connecting the two vertices, i.e., if they belong to different connected components, then conventionally the distance is defined as infinite.

Component (graph theory)

In graph theory, a component of an undirected graph is a connected subgraph that is not part of any larger connected subgraph. The components of any graph partition its vertices into disjoint sets, and are the induced subgraphs of those sets. A graph that is itself connected has exactly one component, consisting of the whole graph. Components are sometimes called connected components. The number of components in a given graph is an important graph invariant, and is closely related to invariants of matroids, topological spaces, and matrices.

Text mining

Text mining, text data mining (TDM) or text analytics is the process of deriving high-quality information from text. It involves "the discovery by computer of new, previously unknown information, by automatically extracting information from different written resources." Written resources may include websites, books, emails, reviews, and articles. High-quality information is typically obtained by devising patterns and trends by means such as statistical pattern learning. According to Hotho et al.

Computational science

Computational science, also known as scientific computing, technical computing or scientific computation (SC), is a division of science that uses advanced computing capabilities to understand and solve complex physical problems. This includes Algorithms (numerical and non-numerical): mathematical models, computational models, and computer simulations developed to solve sciences (e.

Data warehouse

In computing, a data warehouse (DW or DWH), also known as an enterprise data warehouse (EDW), is a system used for reporting and data analysis and is considered a core component of business intelligence. Data warehouses are central repositories of integrated data from one or more disparate sources. They store current and historical data in one single place that are used for creating analytical reports for workers throughout the enterprise. This is beneficial for companies as it enables them to interrogate and draw insights from their data and make decisions.

FAIR data

FAIR data are data which meet principles of findability, accessibility, interoperability, and reusability (FAIR). The acronym and principles were defined in a March 2016 paper in the journal Scientific Data by a consortium of scientists and organizations. The FAIR principles emphasize machine-actionability (i.e., the capacity of computational systems to find, access, interoperate, and reuse data with none or minimal human intervention) because humans increasingly rely on computational support to deal with data as a result of the increase in volume, complexity, and creation speed of data.

Data science

Data science is an interdisciplinary academic field that uses statistics, scientific computing, scientific methods, processes, algorithms and systems to extract or extrapolate knowledge and insights from noisy, structured, and unstructured data. Data science also integrates domain knowledge from the underlying application domain (e.g., natural sciences, information technology, and medicine). Data science is multifaceted and can be described as a science, a research paradigm, a research method, a discipline, a workflow, and a profession.

Crystal structure

In crystallography, crystal structure is a description of the ordered arrangement of atoms, ions, or molecules in a crystalline material. Ordered structures occur from the intrinsic nature of the constituent particles to form symmetric patterns that repeat along the principal directions of three-dimensional space in matter. The smallest group of particles in the material that constitutes this repeating pattern is the unit cell of the structure.