GEOM

Here you can find GEOM, a dataset with over 37 million molecular conformations annotated by energy and statistical weight for over 450,000 molecules. Over 317,000 species contain experimental data related to biophysics, physiology, and physical chemistry, and the remaining 133,000 species are from the QM9 dataset.

本数据集为GEOM，涵盖超过3700万条分子构象数据，针对超过45万个不同分子标注了能量与统计权重。其中31.7万余种分子带有生物物理学、生理学及物理化学相关的实验数据，剩余13.3万余种分子则源自QM9数据集。