Unstable Crystallographic & Molecular Structures for Machine Learning of System Energies
收藏Figshare2024-05-30 更新2026-04-08 收录
下载链接：
https://figshare.com/articles/dataset/Unstable-Cristallo/12360620/2
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资源简介：
- <b>Augmented-QM9 molecular structures at unstable positions </b>-- augm-qm9-{train,test,valid}.json- <b>Periodic crystal structures at unstable positions</b> -- periodic-al-cu-crystal.json- <b>Finite-sized crystal structures at unstable positions</b> -- scaled-finite-crystal-{train,test,valid}.json- <b>Finite-sized crystal structures (stable positions only)</b> -- scaled-stable-crystal.json<br>
提供机构：
Morgan, Jay; Klinke, Christian; Paiement, Adeline
创建时间：
2022-03-25
