Related papers: atoMEC: An open-source average-atom Python code
We introduce atomicrex, an open-source code for constructing interatomic potentials as well as more general types of atomic-scale models. Such effective models are required to simulate extended materials structures comprising many thousands…
Chemical modeling and synthetic observations are powerful methods to interpret observations, both requiring a knowledge of the physical conditions. In this paper, we present the Analytical Protostellar Environment (APE) code, which aims at…
The absorption and emission of light by exoplanet atmospheres encode details of atmospheric composition, temperature, and dynamics. Fundamentally, simulating these processes requires detailed knowledge of the opacity of gases within an…
Large-scale modelling of three-dimensional controlled-source electromagnetic (CSEM) surveys used to be feasible only for large companies and research consortia. This has changed over the last few years, and today there exists a selection of…
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.…
For modeling the spectra of exoplanets one must know their atmospheric composition. This is necessary because the abundance of molecules, atoms, ions and condensates is needed to construct the total cross-section for the interaction between…
Physicochemical models can be powerful tools to trace the chemical evolution of a protostellar system and allow to constrain its physical conditions at formation. The aim of this work is to assess whether source-tailored modelling is needed…
The Active Matter Evaluation Package (AMEP) is a Python library for analyzing simulation data of particle-based and continuum simulations. It provides a powerful and simple interface for handling large data sets and for calculating and…
Predicting the effect of mutations in proteins is one of the most critical challenges in protein engineering; by knowing the effect a substitution of one (or several) residues in the protein's sequence has on its overall properties, could…
Ordinary Differential Equations (ODE) are used throughout science where the capture of rates of change in states is sought. While both pieces of commercial and open software exist to study such systems, their efficient and accurate usage…
In complex systems with many degrees of freedom such as peptides and proteins there exist a huge number of local-minimum-energy states. Conventional simulations in the canonical ensemble are of little use, because they tend to get trapped…
A new code called VAAQP (Variational Average-Atom in Quantum Plasmas) is reported. The model as well as main results of previous studies are briefly recalled. The code is based on a new fully variational model of dense plasmas at…
Understanding astrophysical and cosmological processes can be challenging due to their complexity and lack of intuitive analogies. To address this, we present \texttt{AstronomyCalc}, a Python package specifically designed to aid…
ArchNEMESIS is an open-source Python package developed for the analysis of remote sensing spectroscopic observations of planetary atmospheres. It is based on the widely used NEMESIS radiative transfer and retrieval tool, which has been…
We present a numerical code to simulate maps of Galactic emission in intensity and polarization at microwave frequencies, aiding in the design of Cosmic Microwave Background experiments. This Python code builds on existing efforts to…
We present a new set of solar metallicity atmosphere and evolutionary models for very cool brown dwarfs and self-luminous giant exoplanets, which we term ATMO 2020. Atmosphere models are generated with our state-of-the-art 1D…
Understanding the physical origin of deformation mechanisms in random alloys requires an understanding of their average behavior and, equally important, the role of local fluctuations around the average. Material properties of random alloys…
The work on a new fully variational model of average-atom in quantum plasmas using a numerical code called VAAQP is reported. A brief description of the code is given. Application to aluminium at solid density and temperatures between 0.05…
Astrochemical modeling is needed for understanding the formation and evolution of interstellar molecules, and for extracting physical information from spectroscopic observations of interstellar clouds. The modeling usually involves handling…
Combinatorial evolution - the creation of new things through the combination of existing things - can be a powerful way to evolve rather than design technical objects such as electronic circuits. Intriguingly, this seems to be an ongoing…