Detail

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

Yu, Zheng; Liu, Qitong; Szlufarska, Izabela; Wang*, Bu

Organizations

MDF Open

Year

2020

Source Name

silica_structure

License

CC-BY 4.0

Contacts

bu.wang@wisc.edu zheng.yu@wisc.edu

DOI

10.18126/uffm-o07g View on Datacite
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.