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

• Categorize smiles according to their heavy atom count.
• Screen smiles with specific atoms.
• Convert smiles to PDB and XYZ files.
• Semi-empirical level of QM calculation (XTB).
• Automated Gaussian16 input file generator.
• Automated sbatch file generator for HPC.
• Local vibrational mode (LmodA) calculations.
• QM parameter, geometry, Mulliken charges, LmodA data extraction from Gaussian output files.
• Extracted data converted into CSV files.

pip install QM40-dataset-for-ML

QM40_dataset_for_ML's Python dependencies are listed in its requirements.txt file.