Materials Project / ICSD average volumes of structures by chemical environments
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https://figshare.com/articles/dataset/Materials_Project_ICSD_average_volumes_of_structures_by_chemical_environments/27190857
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资源简介:
This dataset supports calculations in the atomate2 workflow orchestration library. The dataset contains average volumes/atom of structures in the Materials Project and ICSD, organized by chemical system (the elements present in a given structure).This data is used to generate amorphous structures with realistic volumes prior to equilibration with DFT, machine-learned forcefields, etc.
创建时间:
2024-10-08



