a-AlOx JCP 2020

This dataset was used for the training of an MLIP for amorphous alumina (a-AlOx). Two configurations sets correspond to i) the actual training data and ii) additional reference data. Ab initio calculations were performedwith the Vienna Ab initio Simulation Package. The projector augmented wave method was used to treat the atomic core electrons,and the Perdew-Burke-Ernzerhof functional within the generalized gradient approximation was used to describe the electron-electron interactions. The cutoff energy for the plane-wave basis set was set to 550 eV during the ab initio calculation. The obtained reference database includes the DFT energies of 41,203 structures. The supercell size of the AlOx reference structures varied from 24 to 132 atoms. K-point values are given for structures with: Al0, Al12, Al24, Al48 and Al192.

本数据集被用于训练针对非晶态氧化铝（a-AlOx）的机器学习预测模型。其中包含两组配置集，分别对应实际训练数据和额外的参考数据。采用维也纳从头算模拟包（Vienna Ab initio Simulation Package）进行了从头算计算。采用投影增强波方法处理原子核电子，并在广义梯度近似框架下使用Perdew-Burke-Ernzerhof泛函来描述电子-电子相互作用。在从头算计算过程中，平面波基组截止能量被设置为550电子伏特。所获得的参考数据库包含了41,203个结构的DFT能量信息。氧化铝参考结构的超胞大小从24个原子到132个原子不等。为具有Al0、Al12、Al24、Al48和Al192结构的体系提供了K点值。