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exa-AMD is a Python-based application designed to accelerate the discovery and design of functional materials by integrating AI/ML tools, materials databases, and quantum mechanical calculations into scalable, high-performance workflows.…
Process mining, i.e., a sub-field of data science focusing on the analysis of event data generated during the execution of (business) processes, has seen a tremendous change over the past two decades. Starting off in the early 2000's, with…
The PySCF package has emerged as a powerful and flexible open-source platform for quantum chemistry simulations. However, the efficiency of electronic structure calculations can vary significantly depending on the choice of computational…
Pyqcm is a Python/C++ library that implements a few quantum cluster methods with an exact diagonalization impurity solver. Quantum cluster methods are used in the study of strongly correlated electrons to provide an approximate solution to…
We present PyXtal FF, a package based on Python programming language, for developing machine learning potentials (MLPs). The aim of PyXtal FF is to promote the application of atomistic simulations by providing several choices of structural…
In this paper, we introduce MCTensor, a library based on PyTorch for providing general-purpose and high-precision arithmetic for DL training. MCTensor is used in the same way as PyTorch Tensor: we implement multiple basic, matrix-level…
PyExperimenter is a tool to facilitate the setup, documentation, execution, and subsequent evaluation of results from an empirical study of algorithms and in particular is designed to reduce the involved manual effort significantly. It is…
For agentic systems to use external tools to solve complex, long-horizon tasks, we need a large set of diverse and controllable tool-use environments. We introduce SynthTools, a fully LLM-based pipeline spanning the entire lifecycle:…
We present PyOECP, a Python-based flexible open-source software for estimating and modeling the complex permittivity obtained from the open-ended coaxial probe (OECP) technique. The transformation of the measured reflection coefficient to…
Simulation is a foundational tool for the analysis and testing of cyber-physical systems (CPS), underpinning activities such as algorithm development, runtime monitoring, and system verification. As CPS grow in complexity and scale,…
Spectral pixels are often a mixture of the pure spectra of the materials, called endmembers, due to the low spatial resolution of hyperspectral sensors, double scattering, and intimate mixtures of materials in the scenes. Unmixing estimates…
We present the first public release (v0.1) of the open-source GADGET Dataframe Library: gadfly. The aim of this package is to leverage the capabilities of the broader python scientific computing ecosystem by providing tools for analyzing…
pyscreener is a Python library that seeks to alleviate the challenges of large-scale structure-based design using computational docking. It provides a simple and uniform interface that is agnostic to the backend docking engine with which to…
High-level programming languages such as Python are increasingly used to provide intuitive interfaces to libraries written in lower-level languages and for assembling applications from various components. This migration towards…
relentless is an open-source Python package that enables the optimization of objective functions computed using molecular dynamics simulations. It has a high-level, extensible interface for model parametrization; setting up, running, and…
The udkm1Dsim toolbox is a collection of Python classes and routines to simulate the thermal, structural, and magnetic dynamics after laser excitation as well as the according X-ray scattering response in one-dimensional sample structures.…
Time series data are fundamental for a variety of applications, ranging from financial markets to energy systems. Due to their importance, the number and complexity of tools and methods used for time series analysis is constantly…
We present an open-source tensor network Python library for quantum many-body simulations. At its core is an abelian-symmetric tensor, implemented as a sparse block structure managed by logical layer on top of dense multi-dimensional array…
Recently, a lot of papers proposed to use neural networks to approximately solve partial differential equations (PDEs). Yet, there has been a lack of flexible framework for convenient experimentation. In an attempt to fill the gap, we…
The knowledge of the local electronic structure of heterogeneous solid materials is crucial for understanding their electronic, magnetic, transport, optical, and other properties. VASP, one of the mostly used packages for density-functional…