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Pythonic Black-box Electronic Structure Tool (PyBEST) represents a fully-fledged modern electronic structure software package developed at Nicolaus Copernicus University in Toru\'n. The package provides an efficient and reliable platform…
Understanding the best known parameters, performance, and systematic behavior of the Quantum Approximate Optimization Algorithm (QAOA) remain open research questions, even as the algorithm gains popularity. We introduce QAOAKit, a Python…
swdatatoolkit is a Python-based scientific software library designed to support the acquisition, preprocessing, and analysis of solar and space weather data. The toolkit consolidates functionality across multiple domains, including data…
The parameterization of simulation-based models is a central yet laborious task in computational chemistry and physics, often driven by human intuition and manual iteration. Automating this task necessitates the definition of suitable…
MOLSCAT is a general-purpose package for performing non-reactive quantum scattering calculations for atomic and molecular collisions using coupled-channel methods. Simple atom-molecule and molecule-molecule collision types are coded…
This paper presents maplet, an open-source R package for the creation of highly customizable, fully reproducible statistical pipelines for omics data analysis, with a special focus on metabolomics-based methods. It builds on the…
We introduce FunKit, a Mathematica package for the derivation and tracing of functional equations from arbitrary master equations. FunKit provides an expression vocabulary and a set of rules that allow for derivations in any given field…
Recent advances in computing hardware and modeling software have given rise to new applications for numerical optimization. These new applications occasionally uncover bottlenecks in existing optimization algorithms and necessitate further…
Complex optical design is hindered by conventional piecewise setup, which prevents modularization and therefore abstraction of subsystems at the circuit level. This limits multiple fields that require complex optics systems, including…
We introduce SciEvalKit, a unified benchmarking toolkit designed to evaluate AI models for science across a broad range of scientific disciplines and task capabilities. Unlike general-purpose evaluation platforms, SciEvalKit focuses on the…
The emergence of data-driven computational materials science offers unprecedented opportunities to explore complex material landscapes, complementing experimental research with the discovery of novel compounds. To enable these developments,…
We present the design of a flexible quantum-chemical method development framework, which supports employing any type of basis function. This design has been implemented in the light-weight program package molsturm, yielding a…
We introduce NetworKit, an open-source software package for analyzing the structure of large complex networks. Appropriate algorithmic solutions are required to handle increasingly common large graph data sets containing up to billions of…
\textsc{Pykat} is a Python package which extends the popular optical interferometer modelling software \textsc{Finesse}. It provides a more modern and efficient user interface for conducting complex numerical simulations, as well as…
This work describes the fully analytical method for calculation of the molecular integrals over Slater-type orbitals with non-integer principal quantum numbers. These integrals are expressed through relativistic molecular auxiliary…
We present an open source Python library for simulating overlapping (i.e., blended) images of galaxies and performing self-consistent comparisons of detection and deblending algorithms based on a suite of metrics. The package, named…
Simulating quantum states on a classical computer is hard, typically requiring prohibitive resources in terms of memory and computational power. Efficient simulation, however, can be achieved for certain classes of quantum states, in…
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…
We present OrbNet Denali, a machine learning model for electronic structure that is designed as a drop-in replacement for ground-state density functional theory (DFT) energy calculations. The model is a message-passing neural network that…
Non-Markovian dynamics arising from the strong coupling of a system to a structured environment is essential in many applications of quantum mechanics and emerging technologies. Deriving an accurate description of general quantum dynamics…