colabfit/JARVIS_Open_Catalyst_10K
收藏Hugging Face2025-04-01 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/JARVIS_Open_Catalyst_10K
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资源简介：
JARVIS Open Catalyst 10K数据集是JARVIS DFT数据库的一部分，包含了来自Open Catalyst Project的10K训练集、验证集和测试集的配置。JARVIS是一套为了满足当前材料设计挑战而构建的工具和数据集。数据集包含了34943个独特的分子配置和2720316个原子，涵盖了多种元素和材料属性，如能量、原子力和柯西应力等。
The JARVIS_Open_Catalyst_10K dataset is a part of the JARVIS DFT database, containing configurations from the 10K training, validation, and test datasets of the Open Catalyst Project (OCP). JARVIS is a set of tools and datasets built to address current materials design challenges. The dataset includes 34,943 unique molecular configurations and 2,720,316 atoms, covering a variety of elements and material properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
