JARVIS_CFID_OQMD
收藏DataCite Commons2024-03-28 更新2024-07-13 收录
下载链接：
https://materials.colabfit.org/id/DS_u8strp7hm0cy_0
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资源简介：
The JARVIS_CFID_OQMD 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. This dataset 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.
提供机构：
ColabFit
创建时间：
2024-03-28
