Related papers: HTESP (High-throughput electronic structure packag…
We present the VASPKIT, a command-line program that aims at providing a powerful and user-friendly interface to perform high-throughput analysis of a variety of material properties from the raw data produced by the VASP code. It consists of…
Big data applications have fast arriving data that must be quickly ingested. At the same time, they have specific needs to preprocess and transform the data before it could be put to use. The current practice is to do these preparatory…
The scale of scientific High Performance Computing (HPC) and High Throughput Computing (HTC) has increased significantly in recent years, and is becoming sensitive to total energy use and cost. Energy-efficiency has thus become an important…
The true power of computational research typically can lay in either what it accomplishes or what it enables others to accomplish. In this work, both avenues are simultaneously embraced across several distinct efforts existing at three…
Advances in high-throughput simulation (HTS) software enabled computational databases and big data to become common resources in materials science. However, while computational power is increasingly larger, software packages orchestrating…
Technological advances are in part enabled by the development of novel manufacturing processes that give rise to new materials or material property improvements. Development and evaluation of new manufacturing methodologies is labor-,…
ALHEP is the symbolic algebra program for high-energy physics. It deals with amplitudes calculation, matrix element squaring, Wick theorem, dimensional regularization, tensor reduction of loop integrals and simplification of final…
The CompHEP package was developed for calculations of decay and high energy collision processes with, correspondingly, up to 5 and 4 final particles in the lowest order (tree) approximation. The main idea put into CompHEP was to make…
HOTTBOX is a Python library for exploratory analysis and visualisation of multi-dimensional arrays of data, also known as tensors. The library includes methods ranging from standard multi-way operations and data manipulation through to…
High-Level Synthesis (HLS) is a pivotal electronic design automation (EDA) technology that enables the generation of hardware circuits from high-level language descriptions. A critical step in HLS is Design Space Exploration (DSE), which…
PySEMTools is a Python-based library for post-processing simulation data produced with high-order hexahedral elements in the context of the spectral element method in computational fluid dynamics. It aims to minimize intermediate steps…
In High Energy Physics (HEP), analysis metadata comes in many forms -- from theoretical cross-sections, to calibration corrections, to details about file processing. Correctly applying metadata is a crucial and often time-consuming step in…
Quantitative high-resolution transmission electron microscopy (HRTEM) provides an indispensable means to understand the structure-property relationships of a material in atomic dimensions. Successful quantification requires reliable…
In this paper, we propose a novel data structure called PUN-list, which maintains both the utility information about an itemset and utility upper bound for facilitating the processing of mining high utility itemsets. Based on PUN-lists, we…
We apply empirical Bayes (EB) to mine data on 136,000 long-short strategies constructed from accounting ratios, past returns, and ticker symbols. This ``high-throughput asset pricing'' matches the out-of-sample performance of top journals…
Accurate and efficient calculations of absorption spectra of molecules and materials are essential for the understanding and rational design of broad classes of systems. Solving the Bethe-Salpeter equation (BSE) for electron-hole pairs…
Medical internet of things leads to revolutionary improvements in medical services, also known as smart healthcare. With the big healthcare data, data mining and machine learning can assist wellness management and intelligent diagnosis, and…
Accelerated design of novel hard coating materials requires state-of-the-art computational tools, which include data-driven techniques, building databases, and training machine learning models against the databases. In this work, we present…
We discuss our new implementation of the Real-space Electronic Structure method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version which…
Novel technologies and new materials are in high demand for future energy-efficient electronic devices to overcome the fundamental limitations of miniaturization of current silicon-based devices. Two-dimensional (2D) materials show…