JARVIS_OQMD_no_CFID

The JARVIS_OQMD_no_CFID dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Open Quantum Materials Database (OQMD), created to hold information about the electronic structure and stability of organic materials for the purpose of aiding in materials discovery. Calculations were performed at the DFT level of theory, using the PAW-PBE functional implemented by VASP. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.JARVIS_OQMD_no_CFID 数据集隶属于联合自动化集成模拟仓库（Joint Automated Repository for Various Integrated Simulations，缩写JARVIS）数据库。该数据集包含来自开放量子材料数据库（Open Quantum Materials Database，缩写OQMD）的构型信息，此数据库旨在存储有机材料的电子结构与稳定性相关数据，以助力材料发现研究。所有计算基于密度泛函理论（Density Functional Theory，缩写DFT）框架开展，采用VASP软件实现的PAW-PBE泛函。JARVIS是一套为应对当前材料设计领域挑战而开发的工具集与整合数据集集合。

搜集汇总

背景与挑战

背景概述

JARVIS_OQMD_no_CFID数据集是JARVIS数据库的一部分，源自Open Quantum Materials Database (OQMD)，专注于有机材料的电子结构和稳定性信息，旨在支持材料发现。该数据集基于DFT理论，使用VASP的PAW-PBE功能进行计算，是应对当前材料设计挑战的工具和数据集集合。