colabfit/InP_JPCA2020
收藏Hugging Face2025-04-01 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/InP_JPCA2020
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资源简介：
InP JPCA2020数据集用于生成能够捕捉辐射损伤级联产生的高能缺陷的InP多元素线性SNAP势。该数据集包含1802种独特的分子配置，106761个原子，涵盖了铟和磷两种元素，并且包含了能量、原子力和柯西应力等属性。
The InP JPCA2020 dataset is used to generate a multi-element linear SNAP potential for InP, capable of capturing high-energy defects resulting from radiation damage cascades. This dataset contains 1802 unique molecular configurations, 106761 atoms, covering the elements Indium (In) and Phosphorus (P), and includes properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
