colabfit/ZIF-4_Amorphous_Zeolitic_Imidazolate_Frameworks_2023
收藏Hugging Face2025-10-17 更新2025-10-18 收录
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https://hf-mirror.com/datasets/colabfit/ZIF-4_Amorphous_Zeolitic_Imidazolate_Frameworks_2023
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资源简介：
该数据集包含四个不同体积和1500K及1750K温度下的无定形沸石咪唑酸盐框架(ZIF-4)液体轨迹，以及三个ZIF-4晶体的轨迹，其中一个在300K，两个在1500K。数据是在DFT-PBE-D3理论水平上生成的。数据集包含了能量、原子力和Cauchy应力等属性。
This dataset contains four trajectories of amorphous zeolitic imidazolate frameworks (ZIF-4) liquids at four different volumes and temperatures of 1500K and 1750K, and three trajectories of the ZIF-4 crystal: one at 300K and two at 1500K. Data was generated at the DFT-PBE-D3 level of theory. The dataset includes properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
