Related papers: eminus -- Pythonic electronic structure theory
In-memory computing technology is used extensively in artificial intelligence devices due to lower power consumption and fast calculation of matrix-based functions. The development of such a device and its integration in a system takes a…
Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the accuracy of electronic structure calculations with the…
\texttt{ml\_edm} is a Python 3 library, designed for early decision making of any learning tasks involving temporal/sequential data. The package is also modular, providing researchers an easy way to implement their own triggering strategy…
Build-time configuration and environment assumptions are hampering progress and usability in scientific software. That which would be utterly unacceptable in non-scientific software somehow passes for the norm in scientific packages. The…
Robotics has made remarkable hardware strides-from DARPA's Urban and Robotics Challenges to the first humanoid-robot kickboxing tournament-yet commercial autonomy still lags behind progress in machine learning. A major bottleneck is…
We present the Elements project, a lightweight, open-source, computational science and computer graphics (CG) framework, tailored for educational needs, that offers, for the first time, the advantages of an Entity-Component-System (ECS)…
Almost all applications stop scaling at some point; those that don't are seldom performant when considering time to solution on anything but aspirational/unicorn resources. Recognizing these tradeoffs as well as greater user functionality…
Predictive systems, in particular machine learning algorithms, can take important, and sometimes legally binding, decisions about our everyday life. In most cases, however, these systems and decisions are neither regulated nor certified.…
The ensemble empirical mode decomposition (EEMD) and its complete variant (CEEMDAN) are adaptive, noise-assisted data analysis methods that improve on the ordinary empirical mode decomposition (EMD). All these methods decompose possibly…
Recent research in materials science opens exciting perspectives to design novel quantum materials and devices, but it calls for quantitative predictions of properties which are not accessible in standard first principles packages. PAOFLOW…
Data mining is a recognized predictive tool in a variety of areas ranging from bioinformatics and drug design to crystal structure prediction. In the present study, an electronic structure implementation has been combined with structural…
The STAR experiment has been delivering significant physics results for more than 20 years. Stable operation of the experiment was achieved by using a robust controls system based on the Experimental Physics and Industrial Control System…
Portability, performance, and productivity are three critical dimensions for evaluating a programming model or compiler infrastructure. Several modern programming models for computational science focus on performance and portability. On the…
We describe how Python can be leveraged to streamline the curation, modelling and dissemination of drug discovery data as well as the development of innovative, freely available tools for the related scientific community. We look at various…
Due to the instrument's non-trivial resolution function, measurements on triple-axis spectrometers require extra care from the experimenter in order to obtain optimal results and to avoid unwanted spurious artefacts. We present a free and…
E-Semiotics is a conceptual and practical framework for designing, developing, and managing digital information and knowledge products. It applies semiotic principles to digital environments, focusing on the structural, contextual, and…
We present kikuchipy, an open-source toolbox for analysis of electron backscatter diffraction patterns, written in Python. The software is capable of both Hough and dictionary indexing and orientation and/or projection center refinement of…
EAs.LiT is an e-assessment management and analysis software for which contextual requirements and usage scenarios changed over time. Based on these factors and further development activities, the decision was made to adopt a microservice…
Python is one of the most commonly used programming languages in industry and education. Its English keywords and built-in functions/modules allow it to come close to pseudo-code in terms of its readability and ease of writing. However,…
This document summarizes the main concepts of the finite element (FE) theory and constitutive relations as implemented in the open-source code phase-field multiphysics materials simulator PHIMATS https://github.com/ahcomat/PHIMATS. PHIMATS…