Related papers: CELL: a Python package for cluster expansion with …
The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve…
The cluster expansion method is applied to electronic excitations and a set of effective cluster density of states (ECDOS) are defined, analogous to effective cluster interactions (ECI). The ECDOS are used to generate alloy thermodynamic…
We present the software package binary_c-python which provides a convenient and easy-to-use interface to the binary_c framework, allowing the user to rapidly evolve individual systems and populations of stars. binary_c-python is available…
The CERN LHC experiments have begun the LHC Computing Grid project in 2001. One of the project's aims is to develop common software infrastructure based on a development vision shared by the participating experiments. The SEAL project will…
Cells in tissues can organize into a broad spectrum of structures according to their function. Drastic changes of organization, such as epithelial-mesenchymal transitions or the formation of spheroidal aggregates, are often associated…
ESCAPE is a free python package and framework for creating applications for simulating and fitting of X-ray and neutron scattering data with current support for specular reflectivity, polarized neutron reflectometry, high resolution X-ray…
We present the novel, semi-automated clustering tool ASPECT for analysing voluminous archives of spectra. The heart of the program is a neural network in form of Kohonen's self-organizing map. The resulting map is designed as an icon map…
ClusterPyXT is a new software pipeline to generate spectral temperature, X-ray surface brightness, pressure, and density maps from X-ray observations of galaxy clusters. These data products help elucidate the physics of processes occurring…
Accurate quantification of local packing density and mixing in simulations of particulate systems is essential for many industrial applications. Traditional methods which simply count the number of particle centres within a given volume of…
Efficient and accurate computational methods for dealing with interacting electron problems on a lattice are of broad interest to the condensed matter community. For interacting Hubbard models, we introduce a cluster slave-particle approach…
The experimental use of micropatterned quasi-1D substrates has emerged as an useful experimental tool to study the nature of cell-cell interactions and gain insight on collective behaviour of cell colonies. Inspired by these experiments, we…
The particle-in-cell (PIC) method has been widely used for plasma simulation, because of its noise-reduction capability and moderate computational cost. The immersed finite element (IFE) method is efficient for solving interface problems on…
We evaluate IBM's Enhanced Cell Broadband Engine (BE) as a possible building block of a new generation of lattice QCD machines. The Enhanced Cell BE will provide full support of double-precision floating-point arithmetics, including…
Cell segmentation in histopathological images is vital for diagnosis, and treatment of several diseases. Annotating data is tedious, and requires medical expertise, making it difficult to employ supervised learning. Instead, we study a…
This work reviews foundations and applications of the complex-energy continuum shell model that provides a consistent many-body description of bound states, resonances, and scattering states. The model can be considered a quasi-stationary…
This paper discusses the design and implementation of a Python-based toolset to aid in assessing the response of the UK's Advanced Gas Reactor nuclear power stations to earthquakes. The seismic analyses themselves are carried out with a…
This paper describes a novel Python package, named causalgraph, for modeling and saving causal graphs embedded in knowledge graphs. The package has been designed to provide an interface between causal disciplines such as causal discovery…
We investigate the coupling of different quantum-embedding approaches with a third molecular-mechanics layer, which can be either polarizable or non-polarizable. In particular, such a coupling is discussed for the multilevel families of…
A parallel, relativistic, three-dimensional particle-in-cell code SPACE has been developed for the simulation of electromagnetic fields, relativistic particle beams, and plasmas. In addition to the standard second-order Particle-in-Cell…
modAL is a modular active learning framework for Python, aimed to make active learning research and practice simpler. Its distinguishing features are (i) clear and modular object oriented design (ii) full compatibility with scikit-learn…