![High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites | Scientific Data High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites | Scientific Data](https://media.springernature.com/full/springer-static/image/art%3A10.1038%2Fsdata.2017.153/MediaObjects/41597_2017_Article_BFsdata2017153_Fig1_HTML.jpg)
High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites | Scientific Data
![Density functional theory calculations: A powerful tool to simulate and design high-performance energy storage and conversion materials - ScienceDirect Density functional theory calculations: A powerful tool to simulate and design high-performance energy storage and conversion materials - ScienceDirect](https://ars.els-cdn.com/content/image/1-s2.0-S1002007119302400-fx1.jpg)
Density functional theory calculations: A powerful tool to simulate and design high-performance energy storage and conversion materials - ScienceDirect
![ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules | Scientific Data ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules | Scientific Data](https://media.springernature.com/full/springer-static/image/art%3A10.1038%2Fsdata.2017.193/MediaObjects/41597_2017_Article_BFsdata2017193_Fig1_HTML.jpg)