相关论文: doped: Python toolkit for robust and repeatable ch…
Point defects are ubiquitous in solid-state compounds, dictating many functional properties such as conductivity, catalytic activity and carrier recombination. Over the past decade, the prevalence of metastable defect geometries and their…
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…
PyUnfold is a Python package for incorporating imperfections of the measurement process into a data analysis pipeline. In an ideal world, we would have access to the perfect detector: an apparatus that makes no error in measuring a desired…
Organic molecular crystals are ideally placed to become next-generation piezoelectric materials due to their diverse chemistries that can be used to engineer tailor-made solid-state assemblies. Using crystal engineering principles, and…
In complex crystals close to melting or at finite temperatures, different types of defects are ubiquitous and their role becomes relevant in the mechanical response of these solids. Conventional elasticity theory fails to provide a…
Reliable parameter extraction from experimental data is central to quantitative analysis in spectroscopy, diffraction, photoluminescence, chromatography, microscopy, and time-resolved measurements. We present FitED, a Python-based desktop…
Computational acceleration of performance-metric-based materials discovery via high-throughput screening and machine learning methods is becoming widespread. Nevertheless, development and optimization of the opto-electronic properties that…
Universal force fields generalizable across the periodic table represent a new trend in computational materials science. However, the applications of universal force fields in material simulations are limited by their slow inference speed…
Most AI-for-Materials research to date has focused on ideal crystals, whereas real-world materials inevitably contain defects that play a critical role in modern functional technologies. The defects break geometric symmetry and increase…
To be practical, semiconductors need to be doped. Sometimes, to nearly degenerate levels, e.g. in applications such as thermoelectric, transparent electronics or power electronics. However, many materials with finite band gaps are not…
Unlike molecular crystals, soft self-assembled fibres, micelles, vesicles, etc., exhibit a certain order in the arrangement of their constitutive monomers, but also high structural dynamicity and variability. Defects and disordered local…
Previous works for PCB defect detection based on image difference and image processing techniques have already achieved promising performance. However, they sometimes fall short because of the unaccounted defect patterns or over-sensitivity…
A well-known approach for identifying defect-prone parts of software in order to focus testing is to use different kinds of product metrics such as size or complexity. Although this approach has been evaluated in many contexts, the question…
As the sophistication of Machine Learning Force Fields (MLFF) increases to match the complexity of extended molecules and materials, so does the need for tools to properly analyze and assess the practical performance of MLFFs. To go beyond…
During the last decade, density function theory (DFT) in its static and dynamic time dependent forms, has emerged as a powerful tool to describe the structure and dynamics of doped liquid helium and droplets. In this review, we summarize…
Developing effective visual inspection models remains challenging due to the scarcity of defect data. While image generation models have been used to synthesize defect images, producing highly realistic defects remains difficult. We propose…
Proteins are the fundamental macromolecules that play diverse and crucial roles in all living matter and have tremendous implications in healthcare, manufacturing, and biotechnology. Their functions are largely determined by the sequences…
Point defects are a universal feature of crystalline materials. Their identification is often addressed by combining experimental measurements with theoretical models. The standard approach of simulating defects is, however, prone to…
Generative models hold great promise for accelerating materials discovery, but their evaluation often overlooks the chemical validity and stability requirements crucial to real-world applications. Density Functional Theory (DFT) simulations…
Comparative evaluation of several systems is a recurrent task in researching. It is a key step before deciding which system to use for our work, or, once our research has been conducted, to demonstrate the potential of the resulting model.…