QM40 dataset for machine learning
收藏官方服务:
资源简介:
<b>QM40 is a QMx type of dataset which includes 150K molecules optimized from B3LYP/6-31G(2df,p) level of theory in the Gaussian16 with QM parameters, optimized coordinates, Mulliken charges and Local vibrational mode parameters as a quantitative measurer of the bond strengths.</b>
创建时间:
2024-06-07



