semvec/pypi-packages huggingface dataset:
QM40-dataset-for-ML 0.0.1
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.
License: MIT License
Requires Python: >=3.8
Keywords: QM40_dataset_for_ML

# QM40_dataset_for_ML


[![image](https://img.shields.io/pypi/v/QM40_dataset_for_ML.svg)](https://pypi.python.org/pypi/QM40_dataset_for_ML)
[![image](https://img.shields.io/conda/vn/conda-forge/QM40_dataset_for_ML.svg)](https://anaconda.org/conda-forge/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

-   TODO