Dataset and BKS silica structures for machine learning studies on the structure-thermodynamic stability relationship in silica

Zheng Yu, Qitong Liu, Izabela Szlufarska & Bu Wang*
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.
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