pip install -r requirements.txt
The SCF calculation were performed using ORCA.
To use quantum-chemistry calculations, install ORCA and specify its global path
in a corresponding environment variable in ./data_preparation/parallel_dft_calculation.py.
- Source code for models is located in
./models. - Model weights trained on QM9 and PubChem Datasets are stored in
./weights. - Utility classes and functions are provided in
./utils. - Scripts for data preparation and SCF calculations can be found in
./data_preparation. - Parallel jobs for ORCA calculations can be run from
./data_preparation/parallel_dft_calculation.py