colabfit/Alexandria_geometry_optimization_paths_PBE_3D
收藏Hugging Face2025-10-17 更新2025-10-18 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/Alexandria_geometry_optimization_paths_PBE_3D
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资源简介：
亚历山大材料数据库包含通过机器学习方法和DFT的PBE、PBEsol和SCAN方法发现的1D、2D和3D理论晶体结构。此数据集代表使用PBE方法计算的亚历山大数据库中3D晶体结构的几何优化路径。
The Alexandria Materials Database contains theoretical crystal structures in 1D, 2D and 3D discovered by machine learning approaches using DFT with PBE, PBEsol and SCAN methods. This dataset represents the geometry optimization paths for 3D crystal structures from Alexandria calculated using PBE methods.
提供机构：
colabfit
