zeogen

Code used for the Master's thesis "Discovery of Novel Zeolite Structures Using Crystal Generative Models"

The data folder contains a sample dataset consisting of 2000 samples of the RHO zeolite generated with Zeoran

The clean_CIF.py in the source folder is a script that removes all oxygen atoms from the CIF file to reduce the atoms in the representation.

Name		Name	Last commit message	Last commit date
Latest commit History 71 Commits
conf		conf
data		data
model_checkpoints		model_checkpoints
source		source
.gitignore		.gitignore
LICENSE		LICENSE
README.md		README.md
__init__.py		__init__.py
problem_batch.pkl		problem_batch.pkl
problem_batch_132112.pkl		problem_batch_132112.pkl
problem_batch_mu_sig_std.pkl		problem_batch_mu_sig_std.pkl
problem_batch_non_zero_std.pkl		problem_batch_non_zero_std.pkl
problem_batch_rand_atom_types.pkl		problem_batch_rand_atom_types.pkl
problem_batch_rand_atom_types_0_01lr.pkl		problem_batch_rand_atom_types_0_01lr.pkl
problem_batch_rand_atom_types_2nd_run.pkl		problem_batch_rand_atom_types_2nd_run.pkl
problem_batch_rand_atom_types_3.pkl		problem_batch_rand_atom_types_3.pkl
problem_batch_rand_atom_types_mu_sigma.pkl		problem_batch_rand_atom_types_mu_sigma.pkl
problem_batch_test_persistent_dataloaders.pkl		problem_batch_test_persistent_dataloaders.pkl
problem_type_vars.pkl		problem_type_vars.pkl
read_problem_batch.ipynb		read_problem_batch.ipynb

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