ﻻ يوجد ملخص باللغة العربية
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 mainly the pre- and post-processing modules. The former module is designed to prepare and manipulate input files such as the necessary input files generation, symmetry analysis, supercell transformation, k-path generation for a given crystal structure. The latter module is designed to extract and analyze the raw data about elastic mechanics, electronic structure, charge density, electrostatic potential, linear optical coefficients, wave function plots in real space, and etc. This program can run conveniently in either interactive user interface or command line mode. The command-line options allow the user to perform high-throughput calculations together with bash scripts. This article gives an overview of the program structure and presents illustrative examples for some of its usages. The program can run on Linux, MacOS, and Windows platforms. The executab
Nanotechnology research requires the routine use of characterization methods with high spatial resolution. These experiments are rather costly, not only from the point of view of the expensive microscopes, but also considering the need of a rather sp
Orchestrating parametric fitting of multicomponent spectra at scale is an essential yet underappreciated task in high-throughput quantification of materials and chemical composition. To automate the annotation process for spectroscopic and diffractio
At ambient pressure tin transforms from its ground-state semi-metal $alpha$-Sn (diamond structure) phase to the compact metallic $beta$-Sn phase at 13$^circ$C (286K). There may be a further transition to the simple hexagonal $gamma$-Sn above 450K. Th
Financial decisions impact our lives, and thus everyone from the regulator to the consumer is interested in fair, sound, and explainable decisions. There is increasing competitive desire and regulatory incentive to deploy AI mindfully within financia
Magnetic topological insulators and semi-metals have a variety of properties that make them attractive for applications including spintronics and quantum computation, but very few high-quality candidate materials are known. In this work, we use syste