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New and upgraded radio interferometers produce data at massive rates and will require significant improvements in analysis techniques to reach their promised levels of performance in a routine manner. Until these techniques are fully…
Momentum space transformations for incommensurate 2D electronic structure calculations are fundamental for reducing computational cost and for representing the data in a more physically motivating format, as exemplified in the…
Twisted vdW quantum materials have emerged as a rapidly developing field of 2D semiconductors. These materials establish a new central research area and provide a promising platform for studying quantum phenomena and investigating the…
This work presents an automated three-point bending apparatus that can be used to study strain engineering and straintronics in two-dimensional materials. We benchmark the system by reporting reproducible strain tuned micro-reflectance,…
We present pyroomacoustics, a software package aimed at the rapid development and testing of audio array processing algorithms. The content of the package can be divided into three main components: an intuitive Python object-oriented…
The moir\'e superlattice system provides an excellent platform for exploring various novel quantum phenomena. To theoretically tackle the diverse correlated and topological states emerging from moir\'e superlattices, one usually adopts an…
We present the Python Tree Tensor Network package (pyTTN) for the evaluation of dynamical properties of closed and open quantum systems that makes use of Tree Tensor Network (TTN), or equivalently the multi-layer multiconfiguration…
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…
We present the DIScrete PERsistent Structures Extractor (DisPerSE), an open source software for the automatic and robust identification of structures in 2D and 3D noisy data sets. The software is designed to identify all sorts of…
We present MXtalTools, a flexible Python package for the data-driven modelling of molecular crystals, facilitating machine learning studies of the molecular solid state. MXtalTools comprises several classes of utilities: (1) synthesis,…
Creating a physical digital twin of a real-world object has immense potential in robotics, content creation, and XR. In this paper, we present PhysTwin, a novel framework that uses sparse videos of dynamic objects under interaction to…
The MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ($C_{ij}$) obtained from any ab-initio density-functional theory (DFT) code. The current version of…
Electron ptychography has recently achieved unprecedented resolution, offering valuable insights across diverse material systems, including in three dimensions. However, high-quality ptychographic reconstruction is computationally expensive…
We present the first algorithm for designing volumetric Michell Trusses. Our method uses a parametrization approach to generate trusses made of structural elements aligned with the primary direction of an object's stress field. Such trusses…
We present an open source Python 3 library aimed at practitioners of molecular simulation, especially Monte Carlo simulation. The aims of the library are to facilitate the generation of simulation data for a wide range of problems; and to…
We present a machine learning based model that can predict the electronic structure of quasi-one-dimensional materials while they are subjected to deformation modes such as torsion and extension/compression. The technique described here…
Reliable parameter extraction from experimental data is central to quantitative analysis in spectroscopy, diffraction, photoluminescence, chromatography, microscopy, and time-resolved measurements. We present FitED, a Python-based desktop…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
Achieving the desired optical response from a multilayer thin-film structure over a broad range of wavelengths and angles of incidence can be challenging. An advanced thin-film structure can consist of multiple materials with different…
The complexity of condensed matter arises from emergent behaviors that cannot be understood by analyzing individual constituents in isolation. While traditional condensed-matter approaches-developed primarily for ideal crystalline…