The rule of four: anomalous distributions in the stoichiometries of inorganic compounds [0.03%]
无机化合物组分异常分布的四元法则
Elena Gazzarrini,Rose K Cersonsky,Marnik Bercx et al.
Elena Gazzarrini et al.
Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space....
Thermal conductivity of glasses: first-principles theory and applications [0.03%]
玻璃的热导率：从第一性原理理论到应用
Michele Simoncelli,Francesco Mauri,Nicola Marzari
Michele Simoncelli
Predicting the thermal conductivity of glasses from first principles has hitherto been a very complex problem. The established Allen-Feldman and Green-Kubo approaches employ approximations with limited validity-the former neglects anharmoni...
Finding the semantic similarity in single-particle diffraction images using self-supervised contrastive projection learning [0.03%]
基于自监督对比投影学习的单粒子衍射图像语义相似性分析方法研究
Julian Zimmermann,Fabien Beguet,Daniel Guthruf et al.
Julian Zimmermann et al.
Single-shot coherent diffraction imaging of isolated nanosized particles has seen remarkable success in recent years, yielding in-situ measurements with ultra-high spatial and temporal resolution. The progress of high-repetition-rate source...
Infrared-active phonons in one-dimensional materials and their spectroscopic signatures [0.03%]
一维材料中的红外活性声子及其光谱学特征
Norma Rivano,Nicola Marzari,Thibault Sohier
Norma Rivano
Dimensionality provides a clear fingerprint on the dispersion of infrared-active, polar-optical phonons. For these phonons, the local dipoles parametrized by the Born effective charges drive the LO-TO splitting of bulk materials; this split...
Cas van der Oord,Matthias Sachs,Dávid Péter Kovács et al.
Cas van der Oord et al.
Data-driven interatomic potentials have emerged as a powerful tool for approximating ab initio potential energy surfaces. The most time-consuming step in creating these interatomic potentials is typically the generation of a suitable traini...
A rule-free workflow for the automated generation of databases from scientific literature [0.03%]
一种用于从科学文献中自动生成数据库的无规则工作流
Luke P J Gilligan,Matteo Cobelli,Valentin Taufour et al.
Luke P J Gilligan et al.
In recent times, transformer networks have achieved state-of-the-art performance in a wide range of natural language processing tasks. Here we present a workflow based on the fine-tuning of BERT models for different downstream tasks, which ...
Projectability disentanglement for accurate and automated electronic-structure Hamiltonians [0.03%]
准确且自动化的电子结构哈密顿量的可投射性分离
Junfeng Qiao,Giovanni Pizzi,Nicola Marzari
Junfeng Qiao
Maximally-localized Wannier functions (MLWFs) are broadly used to characterize the electronic structure of materials. Generally, one can construct MLWFs describing isolated bands (e.g. valence bands of insulators) or entangled bands (e.g. v...
Giuliana Materzanini,Tommaso Chiarotti,Nicola Marzari
Giuliana Materzanini
Superionics are fascinating materials displaying both solid- and liquid-like characteristics: as solids, they respond elastically to shear stress; as liquids, they display fast-ion diffusion at normal conditions. In addition to such scienti...
Not yet defect-free: the current landscape for women in computational materials research [0.03%]
尚未消除缺陷：计算材料研究领域女性现状分析
Livia B Pártay,Erin G Teich,Rose K Cersonsky
Livia B Pártay
An interpretable deep learning approach for designing nanoporous silicon nitride membranes with tunable mechanical properties [0.03%]
一种可解释的深度学习方法用于设计具有可控机械性能的纳米多孔硅氮化物膜
Ali K Shargh,Niaz Abdolrahim
Ali K Shargh
The high permeability and strong selectivity of nanoporous silicon nitride (NPN) membranes make them attractive in a broad range of applications. Despite their growing use, the strength of NPN membranes needs to be improved for further exte...