colabfit/aC_JCP_2023_test
收藏Hugging Face2025-04-01 更新2025-04-12 收录
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https://hf-mirror.com/datasets/colabfit/aC_JCP_2023_test
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资源简介：
这是一个包含无定形碳分子动力学模拟数据的数据集，由VASP软件生成的ab initio计算结果构成。测试集包含了216个原子的无定形部分，并提供了在不同密度下的金刚石结构数据以及512个原子的系统数据。数据集包含了能量、原子力和Cauchy应力等物理属性。
This dataset contains molecular dynamics simulation data of amorphous carbon, generated from ab initio calculations using VASP software. The test set includes the amorphous portion with 216 atoms, and provides data on diamond structures at various densities as well as systems with 512 atoms. The dataset includes physical properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
