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The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…
A new simulation package, GSEIM, for solving a set of ordinary differential equations is presented. The organisation of the program is illustrated with the help of a block diagram. Various features of GSEIM are discussed. Two ways of…
Computational models can provide significant insight into the operation mechanisms and deficiencies of photovoltaic solar cells. Solcore is a modular set of computational tools, written in Python 3, for the design and simulation of…
System energy models are important for energy optimization and management in mobile systems. However, existing system energy models are built in lab with the help from a second computer. Not only are they labor-intensive; but also they will…
The program package GoSam is presented which aims at the automated calculation of one-loop amplitudes for multi-particle processes. The amplitudes are generated in terms of Feynman diagrams and can be reduced using either D-dimensional…
This article addresses the formulation and validation of a simple PC based software application developed for simulating commercially available solar panels. The important feature of this application is its capability to produce speedy…
Structural Equation Modeling (SEM) is an umbrella term that includes numerous multivariate statistical techniques that are employed throughout a plethora of research areas, ranging from social to natural sciences. Until recently, SEM…
Molecular docking is a cornerstone of drug discovery, relying on high-resolution ligand-bound structures to achieve accurate predictions. However, obtaining these structures is often costly and time-intensive, limiting their availability.…
Scientific applications produce a huge amount of data, which imposes serious management and analysis challenges. In particular, limitations in current database management systems prevent their adoption in simulation applications, in which…
Nowadays electrical impedance spectroscopy (EIS) has become an advanced experimental technique with a wide range of applications: from simple passive circuits diagnostics to semiconductor high-end device development and breakthrough…
Structural equation modelling (SEM) is a multivariate statistical technique for estimating complex relationships between observed and latent variables. Although numerous SEM packages exist, each of them has limitations. Some packages are…
Bayesian inference is a widely used and powerful analytical technique in fields such as astronomy and particle physics but has historically been underutilized in some other disciplines including semiconductor devices. In this work, we…
We present celmech, an open-source Python package designed to facilitate a wide variety of celestial mechanics calculations. The package allows users to formulate and integrate equations of motion incorporating user-specified terms from the…
In response to a concerning trend of selectively emphasizing metrics in medical image segmentation (MIS) studies, we introduce \texttt{seg-metrics}, an open-source Python package for standardized MIS model evaluation. Unlike existing…
Inference on time series data is a common requirement in many scientific disciplines and internet of things (IoT) applications, yet there are few resources available to domain scientists to easily, robustly, and repeatably build such…
ScopeSim is a flexible multipurpose instrument data simulation framework built in Python. It enables both raw and reduced observation data to be simulated for a wide range of telescopes and instruments quickly and efficiently on a personal…
The version 2.0 of the program SecDec is described, which can be used for the extraction of poles within dimensional regularisation from multi-loop integrals as well as phase space integrals. The numerical evaluation of the resulting finite…
The SageManifolds project aims at extending the mathematics software system Sage towards differential geometry and tensor calculus. Like Sage, SageManifolds is free, open-source and is based on the Python programming language. We discuss…
SparseChem provides fast and accurate machine learning models for biochemical applications. Especially, the package supports very high-dimensional sparse inputs, e.g., millions of features and millions of compounds. It is possible to train…
An algorithm is presented that formalizes different steps in a classical Supersymmetric (SUSY) calculation. Based on the algorithm Dill, a symbolic software package, that can perform the calculations, is developed in the Mathematica…