DFT Benchmarking

All the data in this project are generated running Density Functional (DFT) simulation either on NIST computer clusters of through our collaborators at University of Florida. The final data consist in relaxed atomic structures and corresponding energetic, mechanical, electronic and phonon properties. The metadata consist in the initial and relaxed structures, the description of the code, of the k points and of all the parameters used in running the simulations (energy or real space cutoff, type of minimization, occupation, etc.).

本项目所有数据均通过密度泛函理论（Density Functional Theory, DFT）模拟生成，计算依托美国国家标准与技术研究院（National Institute of Standards and Technology, NIST）计算机集群，或由佛罗里达大学的合作团队完成。最终数据集包含弛豫后的原子结构，以及与之对应的能量、力学、电子和声子性质。元数据涵盖初始结构与弛豫后结构、模拟所用程序的说明、k点设置，以及模拟过程中使用的全部参数（如能量或实空间截断阈值、优化算法类型、电子占据数设置等）。