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Homogeneous nucleation of undercooled Al-Ni melts via a machine-learned inter...
Homogeneous nucleation processes are important for understanding solidification and the resulting microstructure of materials. Simulating this process requires accurately... -
Adaptive energy reference for machine-learning models of the electronic densi...
The electronic density of states (DOS) provides information regarding the distribution of electronic states in a material, and can be used to approximate its optical and... -
Two-dimensional materials from high-throughput computational exfoliation of e...
Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have... -
Dislocation-grain boundary interaction dataset for FCC Cu
Dislocation-grain boundary play a major role in the strength and ductility of structural materials. An understanding of governing parameters such as grain boundary local atomic... -
A deep learning dataset for metal multiaxial fatigue life prediction
In this work, we present a comprehensive dataset designed to facilitate the prediction of metal fatigue life using deep learning techniques. The dataset includes detailed... -
Two-dimensional materials from high-throughput computational exfoliation of e...
Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have... -
Dataset of tensile properties for sub-sized specimens of nuclear structural m...
The dataset provides records of tensile properties of nuclear structural materials. The focus is on studying the influence of specimen dimensions and geometry on mechanical... -
Influence of carrier-carrier interactions on the sub-threshold swing of band-...
Band-to-band tunnelling field-effect transistors (TFETs) have long been considered as promising candidates for future low-power logic applications. However, fabricated TFETs... -
Quantum simulations of radiation damage in a molecular polyethylene analog
An atomic-level understanding of radiation-induced damage in simple polymers like polyethylene is essential for determining how these chemical changes can alter the physical and... -
Adaptive energy reference for machine-learning models of the electronic densi...
The electronic density of states (DOS) provides information regarding the distribution of electronic states in a material, and can be used to approximate its optical and... -
Simulated 3d transition metal oxides cation K-edge XANES dataset
X-ray absorption spectroscopy (XAS) is a powerful characterization technique for probing the local chemical environment of absorbing atoms. However, analyzing XAS data presents... -
Revising known concepts for novel applications: Fe incorporation into Ni-MOF-...
The performance of Ni-based oxygen evolution reaction (OER) electrocatalysts is enhanced upon Fe incorporation into the structure or Fe uptake from the electrolyte. In light of... -
A deep learning dataset for metal multiaxial fatigue life prediction
In this work, we present a comprehensive dataset designed to facilitate the prediction of metal fatigue life using deep learning techniques. The dataset includes detailed... -
High-throughput screening of 2D materials identifies p-type monolayer WS2 as ...
2D semiconductors are considered as a promising alternative to silicon for future electronics. This class of materials possesses different advantages including atomically sharp... -
Dataset of tensile properties for sub-sized specimens of nuclear structural m...
The dataset provides records of tensile properties of nuclear structural materials. The focus is on studying the influence of specimen dimensions and geometry on mechanical... -
High-throughput computation of ab initio Raman spectra for two-dimensional ma...
Raman spectra play an important role in characterizing two-dimensional materials, as they provide a direct link between the atomic structure and the spectral features. In this... -
High-throughput computation of ab initio Raman spectra for two-dimensional ma...
Raman spectra play an important role in characterizing two-dimensional materials, as they provide a direct link between the atomic structure and the spectral features. In this... -
Organic solar cells with eco-friendly preparation to achieve an efficiency of...
Thin film organic photovoltaics (OPVs) aspire to extract solar energy in a green, high efficiency, and cost-effective pathway, offering a sustainable solution to energy and... -
Guidelines for accurate and efficient calculations of mobilities in two-dimen...
Emerging two-dimensional (2D) materials bring unprecedented opportunities for electronic applications. The design of high-performance devices requires an accurate prediction of... -
Atomic insights into the oxidative degradation mechanisms of sulfide solid el...
This database contains phosphorus and sulfur K-edge X-ray absorption near-edge structure (XANES) of delithiated Lithium-Phosphorus-Sulfur compounds. The structures were...
