name: QM40-dataset-for-ML
description: 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_spdx: MIT
version: 0.0.1
spec_version: 1.0
home_url: https://github.com/Ayeshmadu/QM40_dataset_for_ML
news_url: https://libraries.io/pypi/QM40-dataset-for-ML/versions.atom
date: 2024-06-10
about_resource: NONE
libraries_io_url: https://libraries.io/pypi/QM40-dataset-for-ML?number=0.0.1
vcs_tool: git
vcs_repository: https://github.com/Ayeshmadu/QM40_dataset_for_ML
vcs_branch: main
