colabfit/Matbench_perovskites

Matbench_perovskites数据集是一个Matbench v0.1测试数据集，用于从晶体结构预测形成能量。该数据集基于Castelli等人生成的原始数据集，更多详情请参考Automatminer/Matbench的出版物。该数据集包含了整个5原子钙钛矿单元的形成能量（以eV为单位），该能量是通过RPBE GGA-DFT计算得出的。需要注意的是，氧的参考状态是基于水蒸气中氧的化学势计算的，而不是作为氧分子，这反映了这些钙钛矿研究的应用背景。Matbench是一个自动化的排行榜，用于评估预测多种固体材料属性的最新机器学习算法的性能，由Materials Project托管和维护。

The Matbench_perovskites dataset is a Matbench v0.1 test dataset for predicting formation energy from crystal structure. Adapted from an original dataset generated by Castelli et al. Refer to the Automatminer/Matbench publication for more details. This dataset contains the energy of formation of the entire 5-atom perovskite cell in eV as calculated by RPBE GGA-DFT. Note the reference state for oxygen was computed from oxygens chemical potential in water vapor, not as oxygen molecules, to reflect the application for which these perovskites were studied. Matbench is an automated leaderboard for benchmarking state of the art ML algorithms predicting a diverse range of solid materials properties. It is hosted and maintained by the Materials Project.