Related papers: pynxtools: A Python framework for generating and v…
Just like the scientific data they generate, simulation workflows for research should be findable, accessible, interoperable, and reusable (FAIR). However, while significant progress has been made towards FAIR data, the majority of science…
We present FairX, an open-source Python-based benchmarking tool designed for the comprehensive analysis of models under the umbrella of fairness, utility, and eXplainability (XAI). FairX enables users to train benchmarking bias-mitigation…
PySEMTools is a Python-based library for post-processing simulation data produced with high-order hexahedral elements in the context of the spectral element method in computational fluid dynamics. It aims to minimize intermediate steps…
The increasing complexity and volume of data generated by high-throughput computational materials science require robust tools to ensure their accessibility, reproducibility, and reuse. In particular, integrating the FAIR Guiding Principles…
NeXus is an international standard data format intended to reduce the need for redundant software development efforts in the neutron and x-ray scattering communities. As the NeXus standard matures it is starting to be used at laboratories…
There has been a large focus in recent years on making assets in scientific research findable, accessible, interoperable and reusable, collectively known as the FAIR principles. A particular area of focus lies in applying these principles…
The FAIR principles for scientific data (Findable, Accessible, Interoperable, Reusable) are also relevant to other digital objects such as research software and scientific workflows that operate on scientific data. The FAIR principles can…
Materials science is undergoing profound changes due to advances in characterization instrumentation that have resulted in an explosion of data in terms of volume, velocity, variety and complexity. Harnessing these data for scientific…
Computational science relies on scientific software as its primary instrument for scientific discovery. Therefore, similar to the use of other types of scientific instruments, correct software and the correct operation of the software is…
Helix is an open-source, extensible, Python-based software framework to facilitate reproducible and interpretable machine learning workflows for tabular data. It addresses the growing need for transparent experimental data analytics…
The study of complex many-body systems via analysis of the trajectories of the units that dynamically move and interact within them is a non-trivial task. The workflow for extracting meaningful information from the raw trajectory data is…
We present MXtalTools, a flexible Python package for the data-driven modelling of molecular crystals, facilitating machine learning studies of the molecular solid state. MXtalTools comprises several classes of utilities: (1) synthesis,…
Polarized Resonant Soft X-ray scattering (P-RSoXS) has emerged as a powerful synchrotron-based tool that combines principles of X-ray scattering and X-ray spectroscopy. P-RSoXS provides unique sensitivity to molecular orientation and…
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…
Research in the data-intensive discipline of high energy physics (HEP) often relies on domain-specific digital contents. Reproducibility of research relies on proper preservation of these digital objects. This paper reflects on the…
Since Lorenz's seminal work on a simplified weather model, the numerical analysis of nonlinear dynamical systems has become one of the main subjects of research in physics. Despite of that, there remains a need for accessible, efficient,…
Major advancements in fields as diverse as biology and quantum computing have relied on a multitude of microscopic techniques. All optical, electron and scanning probe microscopy advanced with new detector technologies and integration of…
Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…
We present PyXtal, a new package based on the Python programming language, used to generate structures with specific symmetry and chemical compositions for both atomic and molecular systems. This soft ware provides support for various…
This work presents the new template matching capabilities implemented in Pyxem, an open source Python library for analyzing four-dimensional scanning transmission electron microscopy (4D-STEM) data. Template matching is a brute force…