| Name | QM40-dataset-for-ML JSON |
| Version |
0.0.1
JSON |
| download |
| home_page | None |
| Summary | 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. |
| upload_time | 2024-06-10 02:30:27 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.8 |
| license | MIT License |
| keywords |
qm40_dataset_for_ml
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
# QM40_dataset_for_ML
[](https://pypi.python.org/pypi/QM40_dataset_for_ML)
[](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
Raw data
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