colabfit/OMat24_train_aimd_from_PBE_1000_nvt
收藏Hugging Face2025-10-17 更新2025-10-25 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/OMat24_train_aimd_from_PBE_1000_nvt
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资源简介：
OMat24 train aimd from PBE 1000 nvt是OMat24数据集的训练部分，基于PBE 1000 nvt。OMat24是一个大规模的开源密度泛函理论(DFT)计算数据集，提供了20256650个独特的分子配置和169879539个原子数据，包含Ac至Zr等多种元素，以及能量、原子力和Cauchy应力等属性。
The OMat24 train aimd from PBE 1000 nvt is the training part of the OMat24 dataset based on PBE 1000 nvt. OMat24 is a large-scale open dataset of density functional theory (DFT) calculations, providing 20,256,650 unique molecular configurations and 169,879,539 atoms, covering elements from Actinium (Ac) to Zirconium (Zr), and including properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
