| Name | Version | Summary | date |
|---|---|---|---|
| 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. | 2024-06-10 02:30:27 |
| hour | day | week | total |
|---|---|---|---|
| 124 | 2417 | 10547 | 298153 |