colabfit/sGDML_Malonaldehyde_ccsdt_NC2018_train
收藏Hugging Face2025-04-01 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/sGDML_Malonaldehyde_ccsdt_NC2018_train
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资源简介：
sGDML Malonaldehyde ccsdt NC2018 train数据集是sGDML项目的一部分，包含了用于训练模型的马伦醛分子的训练数据集。该数据集通过分子动力学模拟生成，包含了1000个独特的分子配置，9000个原子，涵盖了碳、氢、氧三种元素，并提供了能量、原子力和Cauchy应力等属性。
The sGDML Malonaldehyde ccsdt NC2018 train dataset is part of the sGDML project, containing the training data for malonaldehyde molecules used for model training. This dataset was generated through molecular dynamics simulations, including 1000 unique molecular configurations, 9000 atoms, covering the elements of carbon, hydrogen, and oxygen, and providing properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
