相关论文: PyLRO: A Python Calculator for Analyzing Long Rang…

The Cairo tessellation refers to a pattern of type 2 pentagons that can pave an infinite plane without creating a gap or overlap. We reveal the hidden, layered Cairo tessellations in the pyrite structure with a general chemical formula of…

Clustering is a popular unsupervised learning tool often used to discover groups within a larger population such as customer segments, or patient subtypes. However, despite its use as a tool for subgroup discovery and description - few…

This paper presents El0ps, a Python toolbox providing several utilities to handle L0-regularized problems related to applications in machine learning, statistics, and signal processing, among other fields. In contrast to existing toolboxes,…

We introduce AnytimeYOLO, a family of variants of the YOLO architecture that enables anytime object detection. Our AnytimeYOLO networks allow for interruptible inference, i.e., they provide a prediction at any point in time, a property…

While topological materials are not restricted to crystals, there is no efficient method to diagnose topology in non-crystalline solids such as amorphous materials. Here we introduce the structural spillage, a new indicator that predicts…

AMORPH utilizes a new Bayesian statistical approach to interpreting X-ray diffraction results of samples with both crystalline and amorphous components. AMORPH fits X-ray diffraction patterns with a mixture of narrow and wide components,…

Python has become the programming language of choice for research and industry projects related to data science, machine learning, and deep learning. Since optimization is an inherent part of these research fields, more optimization related…

We present a thorough theoretical study of ordering phenomena in nitride ternary alloys GaInN, AlInN, and AlGaN. Using the Monte Carlo approach and energetics based on the Keating model we analyze the influence of various factors on…

Many disordered crystalline materials show chemical short range order and relaxation of neighboring atoms. Local structural information can be obtained by analyzing the atomic pair distribution function (PDF). The viability of reverse Monte…

Estimating graphical model structure from high-dimensional and undersampled data is a fundamental problem in many scientific fields. Existing approaches, such as GLASSO, latent variable GLASSO, and latent tree models, suffer from high…

The conformational complexity of linear polymers far exceeds that of point-like atoms and molecules. Polymers can bend, twist, even become knotted. Thus they may also display a much richer phase structure than point particles. But it is not…

PyArmadillo is a linear algebra library for the Python language, with the aim of closely mirroring the programming interface of the widely used Armadillo C++ library, which in turn is deliberately similar to Matlab. PyArmadillo hence…

This paper introduces PyRobot, an open-source robotics framework for research and benchmarking. PyRobot is a light-weight, high-level interface on top of ROS that provides a consistent set of hardware independent mid-level APIs to control…

The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…

Modelling and understanding properties of materials from first principles require knowledge of the underlying atomistic structure. This entails knowing the individual identity and position of all involved atoms. Obtaining such information…

Polyvalent metal melts (gallium, tin, bismuth, etc.) have microscopic structural features, which are detected by neutron and X-ray diffraction and which are absent in simple liquids. Based on neutron and X-ray diffraction data and results…

The presence of short-range chemical order can be a key factor in determining the mechanical behavior of metals, but directly and unambiguously determining its distribution in complex concentrated alloy systems can be challenging. Here, we…

A routine crystallography technique, crystal structure analysis, is rarely performed in computational condensed matter research. The lack of methods to identify and characterize crystal structures reliably in particle simulation data…

This paper describes the algorithms, features and implementation of PyDEC, a Python library for computations related to the discretization of exterior calculus. PyDEC facilitates inquiry into both physical problems on manifolds as well as…

We employ high-resolution total neutron scattering in conjunction with reverse Monte Carlo simulations to examine, in a detailed and unbiased manner, the crystal structure of the vacancy-ordered oxide pyrochlore Pb2Ru2O6.5 in light of its…