colabfit/NMD-18

NMD-18数据集包含3000个Al-Ga-In氧化物的能量和带隙信息。这些数据包括经过松弛和Vegard定律几何优化的形成能量和带隙，这些能量和带隙是在DFT-PBE理论水平下计算的。(Alx-Gay-Inz)2O3氧化物的x+y+z=1。该数据集包含了NOMAD 2018 Kaggle挑战的训练数据和排行榜数据中的所有结构。形成能量和带隙能量是通过使用PBE交换-关联DFT功能与全电子电子结构代码FHI-aims和紧设置计算得出的。数据集中的额外细节存储在以"dataset_"为前缀的列中。

The NMD-18 dataset contains 3,000 Al-Ga-In sesquioxides with energies and band gaps. These data include relaxed and Vegards Law geometries with formation energy and band gaps calculated at the DFT-PBE level of theory for (Alx-Gay-Inz)2O3 oxides, with x+y+z=1. The dataset comprises all structures from the NOMAD 2018 Kaggle challenge training and leaderboard data. The formation energy and bandgap energy were computed using the PBE exchange-correlation DFT functional with the all-electron electronic structure code FHI-aims with tight setting. Additional details are stored in dataset columns prepended with "dataset_".