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
1 maintainer
Metadata
1 maintainer
Release files for QM40-dataset-for-ML 0.0.1
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| qm40_dataset_for_ml-0.0.1.tar.gz | 23.2 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| QM40_dataset_for_ML-0.0.1-py2.py3-none-any.whl | Python 3, Python 2 | none | any | Details |
Total release size: 35.6 kB
Release files / qm40_dataset_for_ml-0.0.1.tar.gz
| Download URL | qm40_dataset_for_ml-0.0.1.tar.gz |
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| Size | 23.2 kB |
| Tags | Source |
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Release files / QM40_dataset_for_ML-0.0.1-py2.py3-none-any.whl
| Download URL | QM40_dataset_for_ML-0.0.1-py2.py3-none-any.whl |
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| Size | 12.5 kB |
| Tags | Python 2 Python 3 |
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