├── CEGAN ├── dataloader.py ├── graph.py ├── model.py ├── predict.py ├── settings.py ├── train.py └── utilis.py ├── Figs └── workflow.jpg ├── LICENSE ├── README.md ├── environment.yml ├── example ├── .ipynb_checkpoints │ ├── predict-checkpoint.py │ └── predictions-checkpoint.json ├── custom_config.yaml ├── dataloader.py ├── del.sh ├── graph.py ├── log.model ├── model.py ├── model_checkpoints │ ├── checkpoint.pt_1 │ ├── checkpoint.pt_17 │ ├── checkpoint.pt_18 │ ├── checkpoint.pt_20 │ ├── checkpoint.pt_8 │ └── model_best.pt ├── predict.py ├── predictions.json ├── settings.py ├── target │ ├── .ipynb_checkpoints │ │ ├── 0-checkpoint.POSCAR │ │ ├── 165-checkpoint.POSCAR │ │ ├── 190-checkpoint.POSCAR │ │ ├── 35-checkpoint.POSCAR │ │ ├── 36-checkpoint.POSCAR │ │ └── 37-checkpoint.POSCAR │ ├── 0.POSCAR │ ├── 1.POSCAR │ ├── 2.POSCAR │ ├── 3.POSCAR │ ├── 4.POSCAR │ ├── 5.POSCAR │ ├── 6.POSCAR │ ├── 7.POSCAR │ ├── 8.POSCAR │ └── 9.POSCAR ├── train.py ├── train │ ├── 0.POSCAR │ ├── 1.POSCAR │ ├── 10.POSCAR │ ├── 11.POSCAR │ ├── 12.POSCAR │ ├── 13.POSCAR │ ├── 14.POSCAR │ ├── 15.POSCAR │ ├── 16.POSCAR │ ├── 17.POSCAR │ ├── 18.POSCAR │ ├── 19.POSCAR │ ├── 2.POSCAR │ ├── 20.POSCAR │ ├── 21.POSCAR │ ├── 22.POSCAR │ ├── 23.POSCAR │ ├── 24.POSCAR │ ├── 25.POSCAR │ ├── 26.POSCAR │ ├── 27.POSCAR │ ├── 28.POSCAR │ ├── 29.POSCAR │ ├── 3.POSCAR │ ├── 30.POSCAR │ ├── 31.POSCAR │ ├── 32.POSCAR │ ├── 33.POSCAR │ ├── 34.POSCAR │ ├── 35.POSCAR │ ├── 36.POSCAR │ ├── 37.POSCAR │ ├── 38.POSCAR │ ├── 39.POSCAR │ ├── 4.POSCAR │ ├── 40.POSCAR │ ├── 41.POSCAR │ ├── 42.POSCAR │ ├── 43.POSCAR │ ├── 44.POSCAR │ ├── 45.POSCAR │ ├── 46.POSCAR │ ├── 47.POSCAR │ ├── 48.POSCAR │ ├── 49.POSCAR │ ├── 5.POSCAR │ ├── 6.POSCAR │ ├── 7.POSCAR │ ├── 8.POSCAR │ └── 9.POSCAR └── utilis.py ├── post ├── .ipynb_checkpoints │ ├── Analysis-checkpoint.ipynb │ └── Label-checkpoint.ipynb ├── Analysis.ipynb └── Label.ipynb └── pretrained ├── Grains ├── bcc │ ├── custom_config.yaml │ ├── model_best.pt │ ├── target.zip │ └── train.zip ├── diamond │ ├── custom_config.yaml │ ├── model_best.pt │ ├── target.zip │ └── train.zip ├── fcc │ ├── custom_config.yaml │ ├── model_best.pt │ ├── target.zip │ └── train.zip └── hcp │ ├── custom_config.yaml │ ├── model_best.pt │ ├── target.zip │ └── train.zip ├── Nucleation ├── custom_config.yaml ├── model_best.pt ├── target.zip └── train.zip ├── dimensionality ├── README.md ├── custom_config.yaml ├── model_best.pt ├── target.zip └── train.zip ├── liquid_amorphous ├── custom_config.yaml ├── model_best.pt ├── target.zip └── train.zip └── spacegroup ├── README.md ├── custom_config.yaml ├── model_best.pt ├── target.zip └── train.zip /CEGAN/dataloader.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sbanik2/CEGANN/HEAD/CEGAN/dataloader.py -------------------------------------------------------------------------------- /CEGAN/graph.py: 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