Approach and algorithm for generating appropriate doped structures for high-throughput materials screening

Zhang, Mingming; Yang, Xiaoyu

doi:10.1016/j.commatsci.2018.04.017

Cited by 14 publications

(3 citation statements)

References 18 publications

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“…Once the simulation is completed, it automatically generates a report in the database. Increasingly successful examples [190–192] have been reported using computations on the MatCloud+ platform.…”

Section: Htc Platformsmentioning

confidence: 99%

Advances in data‐assisted high‐throughput computations for material design

Xu,

Zhang,

Huo

et al. 2023

Materials Genome Engineering Advances

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Extensive trial and error in the variable space is the main cause of low efficiency and high cost in material development. The experimental tasks can be reduced significantly in the case that the variable space is narrowed down by reliable computer simulations. Because of their numerous variables in material design, however, the variable space is still too large to be accessed thoroughly even with a computational approach. High‐throughput computations (HTC) make it possible to complete a material screening in a large space by replacing the conventionally manual and sequential operations with automatic, robust, and concurrent streamlines. The efficiency of HTC, which is one of the pillars of materials genome engineering, has been verified in many studies, but its applications are still limited by demanding computational costs. Introduction of data mining and artificial intelligence into HTC has become an effective approach to solve the problem. In the past years, many studies have focused on the development and application of HTC and data combined approaches, which is considered as a new paradigm in computational materials science. This review focuses on the main advances in the field of data‐assisted HTC for material research and development and provides our outlook on its future development.

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Section: Htc Platformsmentioning

confidence: 99%

Advances in data‐assisted high‐throughput computations for material design

Xu,

Zhang,

Huo

et al. 2023

Materials Genome Engineering Advances

View full text Add to dashboard Cite

show abstract

“…When the known part of the formula is different, a larger value indicates a higher correlation degree, indicating that the two states are more similar. If the determined part is the same [13], a larger value of the undetermined part indicates a lower correlation degree, indicating that the two states have obvious differences; when the same degree of different operating states is lower than the difference degree,…”

Section: Security Situation Identification Modelmentioning

confidence: 99%

Link Security Situation Identification Method Based on the Ad Hoc Network of Medical Units

Zeng

Chen

Yao

et al. 2022

Computational and Mathematical Methods in Medicine

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In order to strengthen the management and security status monitoring of the internal network of medical units and make up for security vulnerabilities in time, an ad hoc network link security situation identification method is proposed. According to the architecture of the ad hoc network, it is analyzed that it has the advantages of strong persistence and its own protocol. Combined with the data of detection equipment and security log, the hierarchical acquisition model is used to obtain the situation elements such as port scanning attack and flood attack. The transmission rate factor, forwarding rate factor, dispersion factor, and node aggregation factor are regarded as eigenvectors. We determine the relationship between identity, difference, and opposition, identify the security situation through the description of the node state, and conduct quantitative processing to obtain the final identification result. The experimental results show that the weight value of this method is the same as the standard weight, which can identify the security situation level, obtain the specific situation value, and present a more intuitive identification result.

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“…Currently, MatCloud only supports the substitutional doping case of using one dopant atom (X is fixed) to replace one target species (Y is fixed) that contains certain number of atoms that involve a series possible sits to reach one concentration (V is fixed). The main restriction of this approach is caused by the doping-filtering working approach used on MatCloud [4] in the process of doped structures generation. The maximum computational time happens at the stage where half of the total number of target atoms are doped.…”

Section: Crystal Structures Modellingmentioning

confidence: 99%

MatCloud, a high-throughput computational materials infrastructure: Present, future visions, and challenges

et al. 2018

Self Cite

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MatCloud provides a high-throughput computational materials infrastructure for the integrated management of materials simulation, data, and computing resources. In comparison to AFLOW, Material Project, and NoMad, MatCloud delivers two-fold functionalities: a computational materials platform where users can do on-line job setup, job submission and monitoring only via Web browser, and a materials properties simulation database. It is developed under Chinese Materials Genome Initiative and is a China own proprietary high-throughput computational materials infrastructure. MatCloud has been on line for about one year, receiving considerable registered users, feedbacks, and encouragements. Many users provided valuable input and requirements to MatCloud. In this paper, we describe the present MatCloud, future visions, and major challenges. Based on what we have achieved, we will endeavour to further develop MatCloud in an open and collaborative manner and make MatCloud a world known China-developed novel software in the pressing area of high-throughput materials calculations and materials properties simulation database within Material Genome Initiative.

show abstract

Approach and algorithm for generating appropriate doped structures for high-throughput materials screening

Cited by 14 publications

References 18 publications

Advances in data‐assisted high‐throughput computations for material design

Advances in data‐assisted high‐throughput computations for material design

Link Security Situation Identification Method Based on the Ad Hoc Network of Medical Units

MatCloud, a high-throughput computational materials infrastructure: Present, future visions, and challenges

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