JARVIS_ALIGNN_FF
收藏DataCite Commons2024-03-28 更新2025-04-09 收录
下载链接：
https://materials.colabfit.org/id/DS_720rbshv96l1_0
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资源简介：
The JARVIS_ALIGNN_FF dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset is a subset of the JARVIS DFT dataset, filtered to contain just the first, last, middle, maximum energy and minimum energy structures. Additionally, calculation run snapshots are filtered for uniqueness, and the dataset contains only perfect structures. DFT energies, stresses and forces in this dataset were used to train an atomisitic line graph neural network (ALIGNN)-based FF model. JARVIS is a set of tools and datasets built to meet current materials design challenges.
提供机构：
ColabFit
创建时间：
2024-03-28
