Implementation of Cryslator developed by Prof. Yousung Jung group at Seoul National University (contact: yousung@gmail.com)
Sungwon Kim (syaym@kaist.ac.kr)
First, take zip files from https://doi.org/10.5281/zenodo.8081655 (X-Mn-O pair dataset), and execute the codes in numerical order.
1.train_GCN.py : Trainig Graph-Encoder and Regressor
2.train-Cryslator.py : Training Cryslator which predicts relaxed crystal feature from unrelaxed crystal feature
3-1.train_structure_predictor_cell.py & 3-2.train_structure_predictor_pos: Training Structure_Predictor predicting unit cell and coordinate changes before and after structural relaxation.
4-1.predict_cell.py & 4-2.predict_pos.py & 4-3.combine_cell_pos.py : Predicting the relaxed geometry of x-mn-o testset
4-4.check_atoms.py : Comparing predicted relaxed structure and groundtruth relaxed structures