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This paper describes the algorithms, features and implementation of PyDEC, a Python library for computations related to the discretization of exterior calculus. PyDEC facilitates inquiry into both physical problems on manifolds as well as…
The study of aerosol formation and chemistry using machine learning is limited by the lack of molecular descriptors suited to atmospheric compounds. Interpretable models are particularly affected because they often rely on dictionary-based…
First principles based exploration of chemical space deepens our understanding of chemistry, and might help with the design of new materials or experiments. Due to the computational cost of quantum chemistry methods and the immens number of…
This article presents an open-source Python package for simulating micro-thermoelectric generators, based on the work by D. Beretta et al. (Sustainable Energy Fuels, 2017). Featuring a user-friendly graphical user interface and robust…
Bodge is a free and open-source Python package for constructing large-scale real-space tight-binding models for calculations in condensed matter physics. "Large-scale" means that it should remain performant even for lattices with millions…
The large amount of cosmological data already available (and in the near future) makes necessary the development of efficient numerical codes. Many software products have been implemented to perform cosmological analyses considering one or…
Background: The study of genome-scale metabolic models and their underlying networks is one of the most important fields in systems biology. The complexity of these models and their description makes the use of computational tools an…
Determining molecular abundances in astrophysical environments is crucial for interpreting observational data and constraining physical conditions in these regions. Chemical modelling tools are essential for simulating the complex processes…
Attenuation study of a province is considered as a basic quantity for seismic hazard assessment, ground motion simulation process and source parameter studies. It is already established that the study of two physical processes, first, the…
As large-scale time-series data can easily be found in real-world applications, multivariate time-series anomaly detection has played an essential role in diverse industries. It enables productivity improvement and maintenance cost…
AlfaMC is a Monte Carlo simulation code for the transport of alpha particles. The code is based on the Continuous Slowing Down Approximation and uses the NIST/ASTAR stopping-power database. The code uses a powerful geometrical package…
Simulated annealing is an effective and general means of optimization. It is in fact inspired by metallurgy, where the temperature of a material determines its behavior in thermodynamics. Likewise, in simulated annealing, the actions that…
Like with most large-scale systems, the evaluation of quantitative properties of collective adaptive systems is an important issue that crosscuts all its development stages, from design (in the case of engineered systems) to runtime…
Nowadays interactive digital scientific environments have become an integral part of scientific computing in solving various scientific tasks in research, but also STEM education. We introduce SageMath or shortly Sage -- a free open…
In energy modelling, open data and open source code can help enhance traceability and reproducibility of model exercises which contribute to facilitate controversial debates and improve policy advice. While the availability of open power…
PLUMED is an open-source software package that is widely used for analyzing and enhancing molecular dynamics simulations that works in conjunction with most available molecular dynamics softwares. While the computational cost of PLUMED…
To date, over 500 short-period rocky planets with equilibrium temperatures above 1500 K have been discovered. Such planets are expected to support magma oceans, providing a direct interface between the interior and the atmosphere. This…
Sintering, as a thermal process at elevated temperature below the melting point, is widely used to bond contacting particles into engineering products such as ceramics, metals, polymers, and cemented carbides. Modelling and simulation as…
Stellar atmosphere modelling predicts the luminosity and temperature of a star, together with parameters such as the effective gravity and the metallicity, by reproducing the observed spectral energy distribution. Most observational data…
Designing alloys for additive manufacturing (AM) presents significant opportunities. Still, the chemical composition and processing conditions required for printability (ie., their suitability for fabrication via AM) are challenging to…