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Structure and function in nanoscale atomistic assemblies are tightly coupled, and every atom with its specific position and even every electron will have a decisive effect on the electronic structure, and hence, on the molecular properties.…
We describe the open-source global fitting package GAMBIT: the Global And Modular Beyond-the-Standard-Model Inference Tool. GAMBIT combines extensive calculations of observables and likelihoods in particle and astroparticle physics with a…
Context: Software metrics, as one form of static analyses, is a commonly used approach in software engineering in order to understand the state of a software system, in particular to identify potential areas prone to defects. Family-based…
The SLUSCHI (Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces) automated package, with interface to the first-principles code VASP (Vienna Ab initio Simulation Package), was developed by us for efficiently determining…
Pioneering data profiling systems such as Metanome and OpenClean brought public attention to science-intensive data profiling. This type of profiling aims to extract complex patterns (primitives) such as functional dependencies, data…
In this paper, we present a nonlinear analysis software toolkit, which can help in biomechanical gait data analysis by implementing various nonlinear statistical analysis algorithms. The toolkit is proposed to tackle the need for an…
Quantum computers have the potential to solve some important industrial and scientific problems with greater efficiency than classical computers. While most current realizations focus on two-level qubits, the underlying physics used in most…
We describe Qiskit, a software development kit for quantum information science. We discuss the key design decisions that have shaped its development, and examine the software architecture and its core components. We demonstrate an…
Semi-dense feature matching methods have shown strong performance in challenging scenarios. However, the existing pipeline relies on a global search across the entire feature map to establish coarse matches, limiting further improvements in…
Multiplexed imaging data are revolutionizing our understanding of the composition and organization of tissues and tumors. A critical aspect of such tissue profiling is quantifying the spatial relationship relationships among cells at…
The development of complex software requires tools promoting fail-fast approaches, so that bugs and unexpected behavior can be quickly identified and fixed. Tools for data validation may save the day of computer programmers. In fact,…
VISSIM is a widely used microscopic traffic simulator, which not only provides a graphical user interface to simulate simple static controls (pre-timed or fixed-time) but also offers flexibility to dynamically control simulation through…
The study of molecular dynamics simulations is largely facilitated by analysis and visualization toolsets. However, these toolsets are often designed for specific use cases and those only, while scripting extensions to such toolsets is…
The CMAP (cultural mapping and pattern analysis) visualization toolkit introduced in this paper is an open-source suite for analyzing and visualizing text data - from qualitative fieldnotes and in-depth interview transcripts to historical…
In this work, we present scikit-fingerprints, a Python package for computation of molecular fingerprints for applications in chemoinformatics. Our library offers an industry-standard scikit-learn interface, allowing intuitive usage and easy…
Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…
Crystal Structure Prediction (CSP) of molecular crystals plays a central role in applications, such as pharmaceuticals and organic electronics. CSP is challenging and computationally expensive due to the need to explore a large search space…
Characterizing the photolysis processes undergone by transient volatile organic compounds in the troposphere requires the knowledge of their photoabsorption cross-section - quantities often challenging to determine experimentally,…
Volumetric crystal structure indexing and orientation mapping are key data processing steps for virtually any quantitative study of spatial correlations between the local chemistry and the microstructure of a material. For electron and…
Active, responsive, nonequilibrium materials, at the forefront of materials engineering, offer dynamical restructuring, mobility and other complex life-like properties. Yet, this enhanced functionality comes with significant amplification…