Related papers: CELL: a Python package for cluster expansion with …
Synthetic biology brings together concepts and techniques from engineering and biology. In this field, computer-aided design (CAD) is necessary in order to bridge the gap between computational modeling and biological data. An application…
The Atomic Cluster Expansion (ACE) (Drautz, Phys. Rev. B 99, 2019) has been widely applied in high energy physics, quantum mechanics and atomistic modeling to construct many-body interaction models respecting physical symmetries.…
We study the convergence of a linear atomic cluster expansion (ACE) potential with respect to its basis functions, in terms of the effective two-body interactions of elemental Carbon and Silicon systems. We build ACE potentials with…
A flexible and highly-extensible data assimilation testing suite, named DATeS, is described in this paper. DATeS aims to offer a unified testing environment that allows researchers to compare different data assimilation methodologies and…
Electronic structure simulation (ESS) has been used for decades to provide quantitative scientific insights on an atomistic scale, enabling advances in chemistry, biology, and materials science, among other disciplines. Following standard…
Crystalline interfaces are of highly importance in many practical applications. To conduct effective simulation and analysis for coincident site lattice (CSL) interfaces, effective programmes are of high demand in building their CSL…
The level set tree approach of Hartigan (1975) provides a probabilistically based and highly interpretable encoding of the clustering behavior of a dataset. By representing the hierarchy of data modes as a dendrogram of the level sets of a…
Nexus-CAT (Cluster Analysis Toolkit) is an open-source Python package for cluster detection and percolation analysis of atomistic simulation trajectories. Standard structural tools, such as the pair distribution function or structure…
A well-known cluster expansion, which leads to virial expansion for the free energy of low density systems, is modified in such a way that it becomes applicable to the description of condensed state of matter. To this end, the averaging of…
We propose a method based on cluster expansion to study the low activity/high temperature phase of a continuous particle system confined in a finite volume, interacting through a stable and finite range pair potential with negative minimum…
The package \textsf{clayton} is designed to be intuitive, user-friendly, and efficient. It offers a wide range of copula models, including Archimedean, Elliptical, and Extreme. The package is implemented in pure \textsf{Python}, making it…
We present a systematic coarse-graining (CG) strategy for many particle molecular systems based on cluster expansion techniques. We construct a hierarchy of coarse-grained Hamiltonians with interaction potentials consisting of two, three…
Numerical modeling of fermionic many-body quantum systems presents similar challenges across various research domains, necessitating universal tools, including state-of-the-art machine learning techniques. Here, we introduce SOLAX, a Python…
We describe our package PALP of C programs for calculations with lattice polytopes and applications to toric geometry, which is freely available on the internet. It contains routines for vertex and facet enumeration, computation of…
Exciton-polaritons (EP), half-light half-matter quasiparticles that form in optical cavities, are attractive platforms for creating macroscopic coherent states like BECs. EPs based on organic molecules are of particular interest for…
The many-body expansion (MBE) is an efficient tool which has a long history of use for calculating interaction energies, binding energies, lattice energies, and so on. In the past, applications of MBE to correlation energy have been…
The POOL project is the common persistency framework for the LHC experiments to store petabytes of experiment data and metadata in a distributed and grid enabled way. POOL is a hybrid event store consisting of a data streaming layer and a…
The ALICE (A Large Ion Collider Experiment) experiment at the Large Hadron Collider (LHC) at CERN is dedicated to heavy ion physics to explore the structure of strongly interacting matter. The Time Projection Chamber (TPC) of ALICE is a…
Summary: Medical researchers obtain knowledge about the prevention and treatment of disability and disease using physical measurements and image data. To assist in this endeavor, feature extraction packages are available that are designed…
Background: As traditional coding tasks in education become increasingly vulnerable to the use of Generative AI, there is a critical need for authentic, project-based assessments that evaluate students' scientific inquiry. To address this…