Welcome to qm40_dataset_for_ml

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.

• Free software: MIT License
• Documentation: https://Ayeshmadu.github.io/qm40_dataset_for_ml

Features

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