Database containing all computationally generated data for AI-driven research in solid state electrolytes
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1 to 3 of 3 Results
Cubic LLZO DFT Database (with 11_45 Li site occupancy)
Dec 29, 2024
Yang, Jack, 2024, "Cubic LLZO DFT Database (with 11_45 Li site occupancy)", https://doi.org/10.7910/DVN/CZPSYC, Harvard Dataverse, V2
This database contains data for all cubic phase LLZO with a specific Li 24d:96h site occupancy ratio of 11:45. These data can be used for training AI models for atomistic modelling. The starting structures are obtained from the paper:J. Phys. Chem. Lett. 2023, 14, 10257−10262 More specifically, this set contains 65,958 structures in total, and DFT...
Cubic LLZO DFT Database (with 12_44 Li site occupancy)
Dec 19, 2024
Yang, Jack, 2024, "Cubic LLZO DFT Database (with 12_44 Li site occupancy)", https://doi.org/10.7910/DVN/6NRRKQ, Harvard Dataverse, V1
This database contains data for all cubic phase LLZO with a specific Li 24d:96h site occupancy ratio of 12:44. These data can be used for training AI models for atomistic modelling.
tetragonal LLZO AIMD data and trained so3krates potential
Dec 19, 2024
Yang, Jack, 2024, "tetragonal LLZO AIMD data and trained so3krates potential", https://doi.org/10.7910/DVN/I9QPD4, Harvard Dataverse, V1
This dataset contains the AIMD data for training the potential for tetragonal LLZO phase. The trained potential is under the /training directory included in the data.
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