colabfit/Massive_Atomic_Diversity_MAD_bench_mptrj

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.