colabfit/JARVIS_mlearn

JARVIS_mlearn数据集是JARVIS数据库的一部分，该数据库是一个联合自动化的各种集成模拟数据库。这个数据集包含了来自有机材料数据库（OMDB）的配置，用于训练模型预测具有大量原子单位细胞的复杂和周期性有机晶体的性质。数据集涵盖了69个空间群，65种元素，平均每个单位细胞含有82个原子。此外，数据集还为每个配置提供了经典力场启发的描述符（CFID）。JARVIS是一套工具和收集的数据集，旨在满足当前的材质设计挑战。

The JARVIS_mlearn dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Organic Materials Database (OMDB): a dataset of 12,500 crystal materials for the purpose of training models to predict properties of complex and lattice-periodic organic crystals with large numbers of atoms per unit cell. The dataset covers 69 space groups, 65 elements; averages 82 atoms per unit cell. It also includes classical force-field inspired descriptors (CFID) for each configuration. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.