Tholander Nitrides Article Swipe
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Hacking Materials
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Rhys E. A. Goodall
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YOU?
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· 2022
· Open Access
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· DOI: https://doi.org/10.6084/m9.figshare.19380509
· OA: W4394471087
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.6084/m9.figshare.19380509
· OA: W4394471087
A challenging data set for quantum machine learning containing a diverse set of 12.8k polymorphs in the Zn-Ti-N, Zn-Zr-N and Zn-Hf-N chemical systems. The phase diagrams of the Ti-Zn-N, Zr-Zn-N, and Hf-Zn-N systems are determined using large-scale high-throughput density functional calculations (DFT-GGA) (PBE). In total 12,815 relaxed structures are shared alongside their energy calculated using the VASP DFT code. The High-Throughput Toolkit was used to manage the calculations. Data adapted and deduplicated from the original data on Zenodo at https://zenodo.org/record/5530535#.YjJ3ZhDMJLQ. Deduplicated according to identical structures matching ht_ids. Prepared in collaboration with Rhys Goodall.
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