Related papers: Chempl: a playable package for modeling interstell…
We describe a software package called VPLanet that simulates fundamental aspects of planetary system evolution over Gyr timescales, with a focus on investigating habitable worlds. In this initial release, eleven physics modules are included…
The new code for numerical simulation of magnetic hydrodynamical astrophysical flows with consideration of chemical reactions is given in the paper. At the heart of the code - the new original low-dissipation numerical method based on a…
Whether it be due to rapid rotation or binary interactions, deviations from spherical symmetry are common in massive stars. These deviations from spherical symmetry are known to cause non-uniform distributions of various parameters across…
We have built an open-source software system for the modeling of biomolecular reaction networks, SloppyCell, which is written in Python and makes substantial use of third-party libraries for numerics, visualization, and parallel…
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…
We have developed a software library for chemical evolution simulations of galaxy formation under the simple stellar population (SSP) approximation. In this library, all of the necessary components concerning chemical evolution, such as…
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…
Astrochemistry has been widely developed as a power tool to probe physical properties of the interstellar medium (ISM) in various conditions of the Milky Way (MW) Galaxy, and in near and distant galaxies. Most current studies conventionally…
We introduce a new Python 1D chemical kinetic code FRECKLL (Full and Reduced Exoplanet Chemical Kinetics distiLLed) to evolve large chemical networks efficiently. FRECKLL employs `distillation' in computing the reaction rates, which…
Atmospheric models demand a lot of computational power and solving the chemical processes is one of its most computationally intensive components. This work shows how to improve the computational performance of the Multiscale Online…
Deep learning has significantly accelerated drug discovery, with 'chemical language' processing (CLP) emerging as a prominent approach. CLP learns from molecular string representations (e.g., Simplified Molecular Input Line Entry Systems…
Due to the intrinsic complexity and nonlinearity of chemical reactions, direct applications of traditional machine learning algorithms may face with many difficulties. In this study, through two concrete examples with biological background,…
Ice mantles play a crucial role in shaping the astrochemical inventory of molecules during star and planet formation. Small-scale molecular processes have a profound impact on large-scale astronomical evolution. The areas of solid-state…
Chemistry plays an important role in the interstellar medium (ISM), regulating heating and cooling of the gas, and determining abundances of molecular species that trace gas properties in observations. Although solving the time-dependent…
Astrochemical models are essential to bridge the gap between the timescales of reactions, experiments, and observations. Ice chemistry in these models experiences a large computational complexity as a result of the many parameters required…
Computational chemistry grew in a new era of "desktop modeling", which coincided with a growing demand for modeling software, especially from the pharmaceutical industry. Parameterization of models in computational chemistry is an arduous…
Since molecules are ubiquitous in space, the study of the 'Molecular Universe' could unfold the mystery of the existing Interstellar medium. Star formation is linked to the chemical evolution processes. Thus, an analysis of the formation of…
Given the widespread availability of grids of models for stellar atmospheres, it is necessary to recover intermediate atmospheric models by means of accurate techniques that go beyond simple linear interpolation and capture the intricacies…
The urgency of the energy transition requires improving the performance and longevity of hydrogen technologies. AlphaPEM is a dynamic one-dimensional (1D) physics-based PEM fuel cell system simulator, programmed in Python and experimentally…
Traditional force-fields cannot model chemical reactivity, and suffer from low generality without re-fitting. Neural network potentials promise to address these problems, offering energies and forces with near ab-initio accuracy at low…