Dataset and BKS silica structures for machine learning studies on the structure-thermodynamic stability relationship in silica
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下载链接：
https://www.materialsdatafacility.org/detail/silica_structure_v1.1
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资源简介：
The dataset contains 24,157 silica inherent structures with a wide range of thermodynamic stabilities.
The structures are generated by the replica exchange molecular dynamics and the melt-quenching molecular dynamics simulations with the BKS potential.
The enthalpies and the structural features (covering density, coordination defects, pair distribution functions, S(q), rings, Si-O-Si bond angles, and torsion angles) of these structures are provided.
提供机构：
Materials Data Facility
创建时间：
2020-10-28
