colabfit/JARVIS_EPC_2D
收藏Hugging Face2025-04-01 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/JARVIS_EPC_2D
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资源简介：
JARVIS EPC 2D数据集是JARVIS DFT数据库的一个子集，它包含了从JARVIS-DFT-2D数据集中获取的配置，并使用Quantum ESPRESSO进行了重新优化。JARVIS是一套为满足当前材料设计挑战而构建的工具和数据集。该数据集在列中存储了额外详细信息，这些列以"dataset_"为前缀。数据集包含了161个独特的分子配置和788个原子，涵盖了多种元素，并包含了原子力和柯西应力等属性。
The JARVIS EPC 2D dataset is a subset of the JARVIS DFT database, containing configurations sourced from the JARVIS-DFT-2D dataset and rerelaxed with Quantum ESPRESSO. JARVIS is a set of tools and datasets built to address current materials design challenges. The dataset includes additional details in columns prefixed with "dataset_". It consists of 161 unique molecular configurations and 788 atoms, spanning various elements and including properties such as atomic forces and Cauchy stress.
提供机构：
colabfit
