Related papers: PyXtal: a Python Library for Crystal Structure Gen…
We introduce PyCrystalField, a Python software package for calculating single-ion crystal electric field (CEF) Hamiltonians. This software can calculate a CEF Hamiltonian \textit{ab initio} from a point charge model for any transition or…
Crystalline materials can form different structural arrangements (i.e. polymorphs) with the same chemical composition, exhibiting distinct physical properties depending on how they were synthesized or the conditions under which they…
Accurate crystal structure determination is critical across all scientific disciplines involving crystalline materials. However, solving and refining inorganic crystal structures from powder X-ray diffraction (PXRD) data is traditionally a…
SHallow REcurrent Decoders (SHRED) provide a deep learning strategy for modeling high-dimensional dynamical systems and/or spatiotemporal data from dynamical system snapshot observations. PySHRED is a Python package that implements SHRED…
The MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ($C_{ij}$) obtained from any ab-initio density-functional theory (DFT) code. The current version of…
PCrystalX-Web is a web application developed to be easy and fast to use. The purpose of the software is that researchers from any area are able to use two methods to analyze an X-ray diffraction pattern more straightforwardly. With the full…
Cluster analysis relies on effective benchmarks for evaluating and comparing different algorithms. Simulation studies on synthetic data are popular because important features of the data sets, such as the overlap between clusters, or the…
This paper reports the development of a Python Non-Uniform Fast Fourier Transform (PyNUFFT) package, which accelerates non-Cartesian image reconstruction on heterogeneous platforms. Scientific computing with Python encompasses a mature and…
Partial differential equations describing the dynamics of physical systems rarely have closed-form solutions. Fourier spectral methods, which use Fast Fourier Transforms (FFTs) to approximate solutions, are a common approach to solving…
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…
The Python colorspace package provides a toolbox for mapping between different color spaces which can then be used to generate a wide range of perceptually-based color palettes for qualitative or quantitative (sequential or diverging)…
The open-source PyNX toolkit [Favre-Nicolin et al (2011) arXiv:1010.2641, Mandula et al (2016)] has been extended to provide tools for coherent X-ray imaging data analysis and simulation. All calculations can be executed on graphical…
Symmetry is an implicit objective in structural form-finding that often reconciles efficiency and aesthetics. This paper identifies the symmetry of polyhedral diagrams in three-dimensional graphic statics (3DGS) as point groups and…
Mechanistic models are important tools to describe and understand biological processes. However, they typically rely on unknown parameters, the estimation of which can be challenging for large and complex systems. We present pyPESTO, a…
The PySCF package has emerged as a powerful and flexible open-source platform for quantum chemistry simulations. However, the efficiency of electronic structure calculations can vary significantly depending on the choice of computational…
Novelty in materials discovery requires candidates to be distinct, non-redundant, and thermodynamically plausible. While crystallographic databases continue to expand in both size and complexity, making efficient and reliable novelty…
Complex optical design is hindered by conventional piecewise setup, which prevents modularization and therefore abstraction of subsystems at the circuit level. This limits multiple fields that require complex optics systems, including…
This paper presents \textsc{hankel}, a pure-python code for solving Hankel-type integrals and transforms. Such transforms are common in the physical sciences, especially appearing as the radial solution to angularly symmetric Fourier…
Python is a popular high-level general-purpose programming language also heavily used by the scientific community. It supports a variety of different programming paradigms and is preferred by many for its ease of use. With the vision of…
The Python library FatGHol FatGHoL used in Murri2012 to reckon the rational homology of the moduli space of Riemann surfaces is an example of a non-numeric scientific code: most of the processing it does is generating graphs (represented by…