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Reverse Monte Carlo
The Reverse Monte Carlo (RMC) modelling method is a variation of the standard Metropolis–Hastings algorithm to solve an inverse problem whereby a model is adjusted until its parameters have the greatest consistency with experimental data. Inverse problems are found in many branches of science and mathematics, but this approach is probably best known for its applications in condensed matter physics and solid state chemistry. Applications in condensed matter sciences Basic method This method is often used in condensed matter sciences to produce atom-based structural models that are consistent with experimental data and subject to a set of constraints. An initial configuration is constructed by placing atoms in a periodic boundary cell, and one or more measurable quantities are calculated based on the current configuration. Commonly used data include the pair distribution function and its Fourier transform, the latter of which is derived directly from neutron or x-ray scatteri ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Metropolis–Hastings Algorithm
In statistics and statistical physics, the Metropolis–Hastings algorithm is a Markov chain Monte Carlo (MCMC) method for obtaining a sequence of random samples from a probability distribution from which direct sampling is difficult. This sequence can be used to approximate the distribution (e.g. to generate a histogram) or to compute an integral (e.g. an expected value). Metropolis–Hastings and other MCMC algorithms are generally used for sampling from multi-dimensional distributions, especially when the number of dimensions is high. For single-dimensional distributions, there are usually other methods (e.g. adaptive rejection sampling) that can directly return independent samples from the distribution, and these are free from the problem of autocorrelated samples that is inherent in MCMC methods. History The algorithm was named after Nicholas Metropolis and W.K. Hastings. Metropolis was the first author to appear on the list of authors of the 1953 article '' Equatio ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Extended X-ray Absorption Fine Structure
Extended X-ray absorption fine structure (EXAFS), along with X-ray absorption near edge structure (XANES), is a subset of X-ray absorption spectroscopy ( XAS). Like other absorption spectroscopies, XAS techniques follow Beer's law. The X-ray absorption coefficient of a material as a function of energy is obtained using X-rays of a narrow energy resolution are directed at a sample and the incident and transmitted x-ray intensity is recorded as the incident x-ray energy is incremented. When the incident x-ray energy matches the binding energy of an electron of an atom within the sample, the number of x-rays absorbed by the sample increases dramatically, causing a drop in the transmitted x-ray intensity. This results in an absorption edge. Every element has a set of unique absorption edges corresponding to different binding energies of its electrons, giving XAS element selectivity. XAS spectra are most often collected at synchrotrons because of the high intensity of synchrotron X ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Reinforcement Learning
Reinforcement learning (RL) is an area of machine learning concerned with how intelligent agents ought to take actions in an environment in order to maximize the notion of cumulative reward. Reinforcement learning is one of three basic machine learning paradigms, alongside supervised learning and unsupervised learning. Reinforcement learning differs from supervised learning in not needing labelled input/output pairs to be presented, and in not needing sub-optimal actions to be explicitly corrected. Instead the focus is on finding a balance between exploration (of uncharted territory) and exploitation (of current knowledge). The environment is typically stated in the form of a Markov decision process (MDP), because many reinforcement learning algorithms for this context use dynamic programming techniques. The main difference between the classical dynamic programming methods and reinforcement learning algorithms is that the latter do not assume knowledge of an exact mathemati ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Artificial Intelligence
Artificial intelligence (AI) is intelligence—perceiving, synthesizing, and inferring information—demonstrated by machines, as opposed to intelligence displayed by animals and humans. Example tasks in which this is done include speech recognition, computer vision, translation between (natural) languages, as well as other mappings of inputs. The ''Oxford English Dictionary'' of Oxford University Press defines artificial intelligence as: the theory and development of computer systems able to perform tasks that normally require human intelligence, such as visual perception, speech recognition, decision-making, and translation between languages. AI applications include advanced web search engines (e.g., Google), recommendation systems (used by YouTube, Amazon and Netflix), understanding human speech (such as Siri and Alexa), self-driving cars (e.g., Tesla), automated decision-making and competing at the highest level in strategic game systems (such as chess and G ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Rigid Body
In physics, a rigid body (also known as a rigid object) is a solid body in which deformation is zero or so small it can be neglected. The distance between any two given points on a rigid body remains constant in time regardless of external forces or moments exerted on it. A rigid body is usually considered as a continuous distribution of mass. In the study of special relativity, a perfectly rigid body does not exist; and objects can only be assumed to be rigid if they are not moving near the speed of light. In quantum mechanics, a rigid body is usually thought of as a collection of point masses. For instance, molecules (consisting of the point masses: electrons and nuclei) are often seen as rigid bodies (see classification of molecules as rigid rotors). Kinematics Linear and angular position The position of a rigid body is the position of all the particles of which it is composed. To simplify the description of this position, we exploit the property that the body is ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Protein Data Bank (file Format)
The Protein Data Bank (PDB) file format is a textual file format describing the three-dimensional structures of molecules held in the Protein Data Bank. The PDB format accordingly provides for description and annotation of protein and nucleic acid structures including atomic coordinates, secondary structure assignments, as well as atomic connectivity. In addition experimental metadata are stored. The PDB format is the legacy file format for the Protein Data Bank The Protein Data Bank (PDB) is a database for the three-dimensional structural data of large biological molecules, such as proteins and nucleic acids. The data, typically obtained by X-ray crystallography, NMR spectroscopy, or, increasingly, cr ... which now keeps data on biological macromolecules in the newer mmCIF file format. History The PDB file format was invented in 1976 as a human-readable file that would allow researchers to exchange protein coordinates through a database system. Its fixed-column width format ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
C (programming Language)
C (''pronounced like the letter c'') is a General-purpose language, general-purpose computer programming language. It was created in the 1970s by Dennis Ritchie, and remains very widely used and influential. By design, C's features cleanly reflect the capabilities of the targeted CPUs. It has found lasting use in operating systems, device drivers, protocol stacks, though decreasingly for application software. C is commonly used on computer architectures that range from the largest supercomputers to the smallest microcontrollers and embedded systems. A successor to the programming language B (programming language), B, C was originally developed at Bell Labs by Ritchie between 1972 and 1973 to construct utilities running on Unix. It was applied to re-implementing the kernel of the Unix operating system. During the 1980s, C gradually gained popularity. It has become one of the measuring programming language popularity, most widely used programming languages, with C compilers avail ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Cython
Cython () is a programming language that aims to be a superset of the Python programming language, designed to give C-like performance with code that is written mostly in Python with optional additional C-inspired syntax. Cython is a compiled language that is typically used to generate CPython extension modules. Annotated Python-like code is compiled to C or C++ then automatically wrapped in interface code, producing extension modules that can be loaded and used by regular Python code using the import statement, but with significantly less computational overhead at run time. Cython also facilitates wrapping independent C or C++ code into python-importable modules. Cython is written in Python and C and works on Windows, macOS, and Linux, producing source files compatible with CPython 2.6, 2.7, and 3.3 and later versions. Cython 3.0.0 is in development. Design Cython works by producing a standard Python module. However, the behavior differs from standard Python in that th ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Python (programming Language)
Python is a high-level, general-purpose programming language. Its design philosophy emphasizes code readability with the use of significant indentation. Python is dynamically-typed and garbage-collected. It supports multiple programming paradigms, including structured (particularly procedural), object-oriented and functional programming. It is often described as a "batteries included" language due to its comprehensive standard library. Guido van Rossum began working on Python in the late 1980s as a successor to the ABC programming language and first released it in 1991 as Python 0.9.0. Python 2.0 was released in 2000 and introduced new features such as list comprehensions, cycle-detecting garbage collection, reference counting, and Unicode support. Python 3.0, released in 2008, was a major revision that is not completely backward-compatible with earlier versions. Python 2 was discontinued with version 2.7.18 in 2020. Python consistently r ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Entropy
Entropy is a scientific concept, as well as a measurable physical property, that is most commonly associated with a state of disorder, randomness, or uncertainty. The term and the concept are used in diverse fields, from classical thermodynamics, where it was first recognized, to the microscopic description of nature in statistical physics, and to the principles of information theory. It has found far-ranging applications in chemistry and physics, in biological systems and their relation to life, in cosmology, economics, sociology, weather science, climate change, and information systems including the transmission of information in telecommunication. The thermodynamic concept was referred to by Scottish scientist and engineer William Rankine in 1850 with the names ''thermodynamic function'' and ''heat-potential''. In 1865, German physicist Rudolf Clausius, one of the leading founders of the field of thermodynamics, defined it as the quotient of an infinitesimal amount of h ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Powder Diffraction
Powder diffraction is a scientific technique using X-ray, neutron, or electron diffraction on powder or microcrystalline samples for structural characterization of materials. An instrument dedicated to performing such powder measurements is called a powder diffractometer. Powder diffraction stands in contrast to single crystal diffraction techniques, which work best with a single, well-ordered crystal. Explanation A diffractometer produces electromagnetic radiation (waves) with known wavelength and frequency, which is determined by their source. The source is often x-rays, because they are the only kind of energy with the optimal wavelength for inter-atomic-scale diffraction. However, electrons and neutrons are also common sources, with their frequency determined by their de Broglie wavelength. When these waves reach the sample, the incoming beam is either reflected off the surface, or can enter the lattice and be diffracted by the atoms present in the sample. If the atoms are ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Crystallography
Crystallography is the experimental science of determining the arrangement of atoms in crystalline solids. Crystallography is a fundamental subject in the fields of materials science and solid-state physics ( condensed matter physics). The word "crystallography" is derived from the Greek word κρύσταλλος (''krystallos'') "clear ice, rock-crystal", with its meaning extending to all solids with some degree of transparency, and γράφειν (''graphein'') "to write". In July 2012, the United Nations recognised the importance of the science of crystallography by proclaiming that 2014 would be the International Year of Crystallography. denote a direction vector (in real space). * Coordinates in ''angle brackets'' or ''chevrons'' such as <100> denote a ''family'' of directions which are related by symmetry operations. In the cubic crystal system for example, would mean 00 10 01/nowiki> or the negative of any of those directions. * Miller indices in ''parentheses ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
