Transition1x
收藏arXiv2022-09-01 更新2024-08-06 收录
下载链接：
http://arxiv.org/abs/2207.12858v2
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资源简介：
包含960万个密度泛函理论计算的力场和能量数据，用于分子反应路径上的配置及其周围环境，旨在支持机器学习模型在非平衡和反应系统中的应用。
This dataset includes 9.6 million force field and energy data points calculated via density functional theory (DFT), corresponding to configurations along molecular reaction pathways and their surrounding environments. It is designed to support the application of machine learning models in non-equilibrium and reactive systems.
创建时间：
2022-07-25
