JARVIS-QM9-DGL

The JARVIS-QM9-DGL dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the QM9 dataset, originally created as part of the datasets at quantum-machine.org, as implemented with the Deep Graph Library (DGL) Python package. Units for r2 (electronic spatial extent) are a0^2; for alpha (isotropic polarizability), a0^3; for mu (dipole moment), D; for Cv (heat capacity), cal/mol K. Units for all other properties are eV. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.

JARVIS-QM9-DGL 数据集隶属于联合自动化集成模拟（JARVIS）数据库。该数据集收录了源自 QM9 数据集的配置信息，QM9 数据集最初作为 quantum-machine.org 数据集系列的一部分而创建，并采用深度图库（DGL）Python 包进行实现。其中，r2（电子空间范围）的单位为 a0^2；alpha（各向同性极化率）的单位为 a0^3；mu（偶极矩）的单位为 D；Cv（热容量）的单位为 cal/mol K。其他所有属性的计量单位均为 eV。JARVIS 是一套旨在满足当前材料设计挑战的工具集和收集的数据集。