IntelLabs/Perovs-Dopants
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资源简介：
Perovs-Dopants数据集是一个计算数据集，旨在为具有中性替代缺陷的钙钛矿材料的机器学习原子间势能进行基准测试。它包括超过400种钙钛矿的密度泛函理论（DFT）几何优化计算，这些钙钛矿含有中性替代缺陷。
The Perovs-Dopants dataset is a computational dataset designed for benchmarking machine learning interatomic potentials in defect perovskite materials. It includes density functional theory (DFT) geometry optimization calculations of over 400 perovskites with neutral substitutional defects.
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IntelLabs
