Yunxing Zuo,
Chi Chen,
Xiangguo Li,
Zhi Deng,
Yiming Chen,
Jörg Behler,
Gábor Csányi,
Alexander V. Shapeev,
Aidan P. Thompson,
Mitchell A. Wood,
Shyue Ping Ong,
Version 0 of Colab Fit Dataset published 2023 via ColabFit
A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Li configurations