colabfit/JARVIS_ALIGNN_FF

JARVIS ALIGNN FF数据集是JARVIS数据库的一部分，它是JARVIS DFT数据集的子集，仅包含第一个、最后一个、中间的、最大能量和最小能量的结构。此外，该数据集还筛选了唯一的计算运行快照，并且只包含完美结构。该数据集中的DFT能量、应力和力用于训练基于原子线图神经网络(ALIGNN)的力场模型。JARVIS是一套为满足当前材料设计挑战而构建的工具和数据集。

The JARVIS_ALIGNN_FF dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. It is a subset of the JARVIS DFT dataset, containing only the first, last, middle, maximum energy, and minimum energy structures. Additionally, calculation run snapshots are filtered for uniqueness, and the dataset includes only perfect structures. DFT energies, stresses, and forces in this dataset were used to train an atomistic line graph neural network (ALIGNN)-based force field model. JARVIS is a set of tools and datasets built to address current materials design challenges.