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Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…
This paper presents a Python software package, Ph3pyWF, providing a more convenient platform to realize high-throughput analysis of lattice thermal conductivity for ceramic materials. The interface of Ph3pyWF is friendly for users with…
Space-filling experimental design techniques are commonly used in many computer modeling and simulation studies to explore the effects of inputs on outputs. This research presents raxpy, a Python package that leverages expressive annotation…
Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory. The main use of Fanpy is to quickly prototype new methods by making it…
The exotic internal structure of polar topologies in multi-ferroic materials offers a rich landscape for materials science research. As the spatial scale of these entities are often sub-atomic in nature, aberration corrected transmission…
Pyserini is an easy-to-use Python toolkit that supports replicable IR research by providing effective first-stage retrieval in a multi-stage ranking architecture. Our toolkit is self-contained as a standard Python package and comes with…
The freud Python package is a powerful library for analyzing simulation data. Written with modern simulation and data analysis workflows in mind, freud provides a Python interface to fast, parallelized C++ routines that run efficiently on…
Current research provides methods to communicate uncertainty and adapts classical algorithms of the visualization pipeline to take the uncertainty into account. Various existing visualization frameworks include methods to present uncertain…
We discuss the theoretical modelling of x-ray photoelectron diffraction (XPD) with hard x-ray excitation at up to 20 keV, using the dynamical theory of electron diffraction to illustrate the characteristic aspects of diffraction patterns…
The analysis of ultrafast electron diffraction (UED) data from low-symmetry single crystals of small molecules is often challenged by the difficulty of assigning unique Laue indices to the observed Bragg reflections. For a variety of…
High-throughput analysis of multidimensional transmission electron microscopy (TEM) datasets remains a significant challenge, limiting the broader impact on strategic materials research. Conventional workflows typically involve sequential,…
Resonant inelastic x-ray scattering (RIXS) has become a very powerful experimental technique to probe a broad range of intrinsic elementary excitations, for example, from low energy phonons and (bi-)magnons to high energy $d$-$d$,…
Python libraries are widely used for machine learning and scientific computing tasks today. APIs in Python libraries are deprecated due to feature enhancements and bug fixes in the same way as in other languages. These deprecated APIs are…
EllipSect is a user-friendly analysis and measurement tool, implemented in Python, that operates on the imaging data together with the output of the widely used 2D surface-brightness fitting code GALFIT 3. It produces publication-quality…
The Palomar Cosmic Web Imager (PCWI) and Keck Cosmic Web Imager (KCWI) are integral-field spectrographs on the Hale 5m telescope at Palomar Observatory and the Keck-2 10m telescope at W. M. Keck Observatory, respectively. In recent years,…
(Scanning) transmission electron microscopy ((S)TEM) has significantly advanced materials science but faces challenges in correlating precise atomic structure information with the functional properties of devices due to its time-intensive…
Ensemble Kalman Inversion (EKI) methods are a family of iterative methods for solving weighted least-squares problems, especially those arising in scientific and engineering inverse problems in which unknown parameters or states are…
We introduce PyChEst, a Python package which provides tools for the simultaneous estimation of multiple changepoints in the distribution of piece-wise stationary time series. The nonparametric algorithms implemented are provably consistent…
X-ray propagation-based imaging techniques are well-established at synchrotron radiation and laboratory sources. However, most reconstruction algorithms for such image modalities, also known as phase retrieval algorithms, have been…
The accuracy of the information that can be extracted from electron diffraction patterns is often limited by the presence of optical distortions. Existing distortion characterization techniques typically require knowledge of the reciprocal…