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Author:
Ayesh Madushanka
License:
MIT License
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.
Latest version:
0.0.1
Required dependencies:
matplotlib
|
numpy
|
openbabel-wheel
|
pandas
|
pip
|
pybel
|
rdkit
|
xtb
Optional dependencies:
pandas
|
qm40-dataset-for-ml
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