Related papers: CELL: a Python package for cluster expansion with …
Running complex sets of machine learning experiments is challenging and time-consuming due to the lack of a unified framework. This leaves researchers forced to spend time implementing necessary features such as parallelization, caching,…
QC Lab is an open-source Python package for QC dynamics simulations aimed to promote the development of QC algorithms, and their application to a wide variety of relevant model problems. It follows a modular design that facilitates…
The traditional display of elements in the periodic table is convenient for the study of chemistry and physics. However, the atomic number alone is insufficient for training statistical machine learning models to describe and extract…
Ease of access to data, tools and models expedites scientific research. In structural biology there are now numerous open repositories of experimental and simulated datasets. Being able to easily access and utilise these is crucial for…
In the modern semiconductor industry, automatic generation of parameterized and recurring layout structures plays an important role and should be present as a feature in Electronic Design Automation (EDA)-tools. Currently these layout…
We describe a novel, interdisciplinary, computational methods course that uses Python and associated numerical and visualization libraries to enable students to implement simulations for a number of different course modules. Problems in…
Modern challenges arising in the fields of theoretical and experimental physics require new powerful tools for high-precision electronic structure modelling; one of the most perspective tools is the relativistic Fock space coupled cluster…
In this dissertation, a fully object-oriented, fully relativistic, multi-dimensional Particle-In-Cell code was developed and applied to answer key questions in plasma-based accelerator research. The simulations increase the understanding of…
When modeling complex, hierarchical, and time-dynamic systems, such as biological systems, good computational tools are essential. Current tools, while powerful, often lack comprehensive frameworks for modular model composition,…
The purpose of this paper is to show how existing scientific software can be parallelized using a separate thin layer of Python code where all parallel communication is implemented. We provide specific examples on such layers of code, and…
The in silico design of peptides and proteins as binders is useful for diagnosis and therapeutics due to their low adverse effects and major specificity. To select the most promising candidates, a key matter is to understand their…
PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in computational workflow. The package provides a wide range…
Ultra intense lasers are a promising source of energetic ions for various applications. An interesting approach described in Ferri et al. 2019 argues from Particle-in-Cell simulations that using two laser pulses of half energy (half…
This manual accompanies the release of the particle data for 24 simulations of the EAGLE suite of cosmological hydrodynamical simulations of galaxy formation by the virgo consortium. It describes how to download these snapshots and how to…
The cluster expansion model (CEM) provides a powerful computational framework for rapid estimation of configurational properties in disordered systems. However, the traditional CEM construction procedure is still plagued by two fundamental…
Atomic-level simulations are widely used to study biomolecules and their dynamics. A common goal in such studies is to compare simulations of a molecular system under several conditions -- for example, with various mutations or bound…
Computer simulations of plasmas are relevant nowadays, because it helps us understand physical processes taking place in the sun and other stellar objects. We developed a program called PCell which is intended for displaying the evolution…
Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…
A model is constructed in which pair potentials are combined with the cluster expansion method in order to better describe the energetics of structurally relaxed substitutional alloys. The effect of structural relaxations away from the…
We present the python package DiPolMol-Py, which can be used to calculate the rotational and hyperfine structure of $^2\Sigma$ molecules. The calculations can be performed in the presence of dc magnetic fields, dc electric fields and far…