colabfit/mbGDML_maldonado_2023
收藏Hugging Face2025-04-01 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/mbGDML_maldonado_2023
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资源简介：
mbGDML maldonado 2023数据集包含了水、乙腈和甲醇的多种分子配置，这些配置是通过ASE软件模拟，并使用GAP、SchNet、GDML、ORCA和mbGDML等多种方法和软件进行建模的。数据集中的每个配置都包含了力和势能信息，元数据中还包括了动量和速度信息。数据集共有24543个唯一的分子配置，包含了712134个原子，涉及的元素有氢、氧、碳和氮。
The mbGDML maldonado 2023 dataset includes various molecular configurations of water, acetonitrile, and methanol, simulated with ASE and modeled using a variety of software and methods such as GAP, SchNet, GDML, ORCA, and mbGDML. Each configuration in the dataset contains information on forces and potential energy, with metadata including momentum and velocities. The dataset comprises 24543 unique molecular configurations, involving 712134 atoms, and includes elements such as Hydrogen, Oxygen, Carbon, and Nitrogen.
提供机构：
colabfit
