遇见数据集

Data used for the work on "Exploring Noncollinear Magnetic Energy Landscapes with Bayesian Optimization"

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Zenodo2025-04-05 更新2026-05-26 收录
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The data set contains the central VASP input files (INCAR), the structural data files (POSCAR) and all calculated DFT energy values used in the work "Exploring Noncollinear Magnetic Energy Landscapes with Bayesian Optimization". In this work, the magentic energy landscapes of Ba3MnNb2O9, LaMn2Si2, beta-MnO2, Sr2IrO4, UO2, Ba2NaOsO6 and RhMn3 were modeled using Bayesian Optimization. Additionally, the dataset contains a brief declaration detailing the origin of the crystal structures for each of the seven materials, along with all necessary files to execute the Bayesian Optimization + VASP workflow.

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Zenodo
创建时间:
2025-04-04
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