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High-throughput computational materials discovery has promised significant acceleration of the design and discovery of new materials for many years.
Neue schnelle ionenleiter vom typ MMIIICl6 (MI = Li, Na, Ag; MIII = In, Y)
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Ternare halogenide vom typ A 3 MX 6 . II. Das system Ag 3-x
Stenzel, F. & Meyer, G · 1993
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Ab initio molecular dynamics for liquid metals
Kresse, G. & Hafner, J · 1993
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Kresse, G. & Furthmüller, J · 1996
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New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design
Belsky, A., Hellenbrandt, M., Karen, V. L. & Luksch, P · 2002
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High-pressure phases of silane
Pickard, C. J. & Needs, R. J · 2006
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USPEX—Evolutionary crystal structure prediction
Glass, C. W., Oganov, A. R. & Hansen, N · 2006
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Data mined ionic substitutions for the discovery of new compounds
Hautier, G., Fischer, C., Ehrlacher, V., Jain, A. & Ceder, G · 2011
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Synthesis of cubic phase Li 7 La 3 Zr 2 O 12
Tan, J. & Tiwari, A · 2011
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AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations
Curtarolo, S. et al · 2012
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Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
Ong, S. P. et al · 2012
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CALYPSO: A method for crystal structure prediction
Wang, Y., Lv, J., Zhu, L. & Ma, Y · 2012
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Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
Jain, A. et al · 2013
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Materials design and discovery with high-throughput density functional theory: The Open Quantum Materials Database (OQMD)
Saal, J. E., Kirklin, S., Aykol, M., Meredig, B. & Wolverton, C · 2013
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First principles high throughput screening of oxynitrides for water-splitting photocatalysts
Wu, Y., Lazic, P., Hautier, G., Persson, K. & Ceder, G · 2013
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FireWorks: a dynamic workflow system designed for high-throughput applications
Jain, A. et al · 2015
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Electrochemical stability of Li 10
Han, F., Zhu, Y., He, X., Mo, Y. & Wang, C · 2016
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Li 3 Y(PS 4 ) 2 and Li 5 PS 4 Cl 2 : New lithium superionic conductors predicted from silver thiophosphates using efficiently tiered ab initio molecular dynamics simulations
Zhu, Z., Chu, I.-H. & Ong, S. P · 2017
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Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows
Mathew, K. et al · 2017
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Crystal graph convolutional neural networks for an accurate and interpretable prediction of material properties
Xie, T. & Grossman, J. C · 2018
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Inverse design in search of materials with target functionalities
Zunger, A · 2018
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A universal graph deep learning interatomic potential for the periodic table
Chen, C. & Ong, S. P · 2022
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Pymatviz: visualization toolkit for materials informatics (2022)
Riebesell, J · 2022
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CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling
Deng, B. et al · 2023
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Scaling deep learning for materials discovery
Merchant, A. et al · 2023
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An autonomous laboratory for the accelerated synthesis of novel materials
Szymanski, N. J. et al · 2023
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URL https://azure.github.io/az-hop/
Azure HPC On-Demand Platform · 2023
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Wang, Z. et al · 2018
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Solid halide electrolytes with high lithium-ion conductivity for application in 4 V class bulk-type all-solid-state batteries
Asano, T. et al · 2018
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Horovod: fast and easy distributed deep learning in TensorFlow (2018)
Sergeev, A. & Del Balso, M · 2018
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Graph networks as a universal machine learning framework for molecules and crystals
Chen, C., Ye, W., Zuo, Y., Zheng, C. & Ong, S. P · 2019
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Lithium chlorides and bromides as promising solid-state chemistries for fast ion conductors with good electrochemical stability
Wang, S. et al · 2019
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Materials Cloud, a platform for open computational science
Talirz, L. et al · 2020
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Yttrium–sodium halides as promising solid-state electrolytes with high ionic conductivity and stability for Na-ion batteries
Qie, Y. et al · 2020
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URL https://quantum.microsoft.com/en-us/our-story/quantum-elements-overview
Azure Quantum Elements · 2023
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URL https://www.docker.com
Docker · 2023
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URL https://www.netapp.com/
NetApp Files · 2023
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URL https://slurm.schedmd.com/overview.html
Simple Linux Utility for Resource Management (SLURM) · 2023
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URL https://azure.microsoft.com/en-us/products/cosmos-db/
CosmosDB · 2023
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URL https://www.mongodb.com/docs/manual/query-api/
MongoDB query API · 2023
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Revealing the Pnma crystal structure and ion-transport mechanism of the Li 3 YCl 6 solid electrolyte
Hu, L. et al · 2023
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Unconventional solid-state electrolytes for lithium-based batteries: Recent advances and challenges
Mei, H.-X., Piccardo, P., Cingolani, A. & Spotorno, R · 2023
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MatterGen: a generative model for inorganic materials design (2023)
Zeni, C. et al · 2023
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