colabfit/NEP_qHPF_train
收藏Hugging Face2025-04-01 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/NEP_qHPF_train
下载链接
链接失效反馈官方服务：
资源简介：
NEP qHPF训练数据集是用于训练和测试NEP模型的一组训练和测试数据集的一部分，包含大约275种单层六角相富勒烯(qHPF)膜配置。数据集中的列以dataset_为前缀，存储了额外的详细信息。该数据集包含238种独特的分子配置，共有28560个原子，仅包含碳元素。属性包括能量、原子力和柯西应力。
The NEP qHPF train dataset is part of a train and test dataset pair used for training and testing the NEP model, containing approximately 275 configurations of monolayer quasi-hexagonal-phase fullerene (qHPF) membrane. The dataset columns are prefixed with dataset_ for storing additional details. It includes 238 unique molecular configurations, with a total of 28,560 atoms, containing only the carbon element. Properties include energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
