colabfit/Massive_Atomic_Diversity_MAD_bench_mptrj
收藏Hugging Face2025-10-16 更新2025-10-25 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/Massive_Atomic_Diversity_MAD_bench_mptrj
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资源简介：
Massive Atomic Diversity MAD bench mptrj是一个包含多种原子配置的数据库，用于训练原子间相互作用势能模型。该数据集通过扭曲稳定结构配置以实现原子级别的多样性，并采用MPtrj DFT设置进行计算，包含了能量、原子力、Cauchy应力等属性。
The Massive Atomic Diversity MAD bench mptrj is a dataset containing various atomic configurations for training interatomic potential energy models. It achieves atomic-level diversity by distorting stable structural configurations and is computed using MPtrj DFT settings, including properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
