Graph convolutional neural network implemention using PyTorch
Python==3.8.0 PyTorch==1.5.0 scipy==1.4.1 numpy==1.18.1 scikit-learn==0.22.2 Pymatgen==2020.4.29 Matplotlib==3.2.1
Note that the parameters used in the examples were randomly chosen, and should be tested thoroughly when doing real projects.
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Peratom quantities The first task is to predict the potential energies of particles for a binary Lennard-Jones mixture, the corresponding files are 'dump.dat'. Use 'load_data.py' to extract the data set, then python train.py to train the model. The molecular dynamics simulations were performed using LAMMPS. The system contains 4,000 particles with composition of A80B20.
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Crystal properties The second task is to predict the formation energies of a bunch of crystals. Just prepare the cif files and Turn off the sitemode in train.py,and it should work.