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We present the Python package CELL, which provides a modular approach to the cluster expansion (CE) method. CELL can treat a wide variety of substitutional systems, including one-, two-, and three-dimensional alloys, in a general…
Long-standing challenges in cluster expansion (CE) construction include choosing how to truncate the expansion and which crystal structures to use for training. Compressive sensing (CS), which is emerging as a powerful tool for model…
A quantitative first-principles description of complex substitutional materials like alloys is challenging due to the vast number of configurations and the high computational cost of solving the quantum-mechanical problem. Therefore,…
Cluster expansions are commonly employed as surrogate models to link the electronic structure of an alloy to its finite-temperature properties. Using cluster expansions to model materials with several alloying elements is challenging due to…
Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sectors. Disordered materials constitute an overwhelmingly large…
lcensemble is a high-performing, scalable and user-friendly Python package for the general tasks of classification and regression. The package implements Local Cascade Ensemble (LCE), a machine learning method that further enhances the…
Density functional theory (DFT)-based simulations of materials have first-principles accuracy, but are very computationally expensive. For simulating various properties of multi-component alloys, the cluster expansion (CE) technique has…
We present PyCCE, an open-source Python library to simulate the dynamics of spin qubits in a spin bath, using the cluster-correlation expansion (CCE) method. PyCCE includes modules to generate realistic spin baths, employing coupling…
EC-KitY is a comprehensive Python library for doing evolutionary computation (EC), licensed under the BSD 3-Clause License, and compatible with scikit-learn. Designed with modern software engineering and machine learning integration in…
The Core Imaging Library (CIL) is an open-source versatile Python framework for solving inverse problems with special emphasis on imaging applications such as computed tomography (CT), using a plug-in architecture for data and operators,…
Inference on time series data is a common requirement in many scientific disciplines and internet of things (IoT) applications, yet there are few resources available to domain scientists to easily, robustly, and repeatably build such…
emcee is a Python library implementing a class of affine-invariant ensemble samplers for Markov chain Monte Carlo (MCMC). This package has been widely applied to probabilistic modeling problems in astrophysics where it was originally…
In alloys cluster expansions (CE) are increasingly used to combine first-principles electronic-structure and Monte Carlo methods to predict thermodynamic properties. As a basis-set expansion in terms of lattice geometrical clusters and…
The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant C++ code \verb+PACE+ that is suitable for use in large scale…
Machine-learning-based interatomic potentials enable accurate materials simulations on extended time- and lengthscales. ML potentials based on the Atomic Cluster Expansion (ACE) framework have recently shown promising performance for this…
Identifying a suitable set of descriptors for modeling physical systems often utilizes either deep physical insights or statistical methods such as compressed sensing. In statistical learning, a class of methods known as structured sparsity…
We present ETCetera, a Python library developed for the analysis and synthesis of the sampling behaviour of event triggered control (ETC) systems. In particular, the tool constructs abstractions of the sampling behaviour of given ETC…
We introduce PoCET: a free and open-scource Polynomial Chaos Expansion Toolbox for Matlab, featuring the automatic generation of polynomial chaos expansion (PCE) for linear and nonlinear dynamic systems with time-invariant stochastic…
Almost all applications stop scaling at some point; those that don't are seldom performant when considering time to solution on anything but aspirational/unicorn resources. Recognizing these tradeoffs as well as greater user functionality…
partycls is a Python framework for cluster analysis of systems of interacting particles. By grouping particles that share similar structural or dynamical properties, partycls enables rapid and unsupervised exploration of the system's…