pyscf-practice

Practice runs on PySCF for myself

What is inside the directory:

start: first notebook for PySCF tutorial

water_with_noise: the notebook to generate water molecules (or any other kinds) with Gaussian noise added.

simple_nn: Define simple CNN and GNN to train on water molecules xyz data

scf_gnn: GNN model running on SCF matrices

Name		Name	Last commit message	Last commit date
Latest commit History 14 Commits
co2_energies_noise		co2_energies_noise
co2_energies_noise_scf_features		co2_energies_noise_scf_features
gnn_model		gnn_model
h2o_energies_noise_scf_features		h2o_energies_noise_scf_features
methanol_energies_noise		methanol_energies_noise
methanol_energies_noise_scf_features		methanol_energies_noise_scf_features
try_energies_noise_scf_features		try_energies_noise_scf_features
water_energies_noise		water_energies_noise
README.md		README.md
less_simple_nn.ipynb		less_simple_nn.ipynb
scf.ipynb		scf.ipynb
scf_gnn.ipynb		scf_gnn.ipynb
simple_nn.ipynb		simple_nn.ipynb
start.ipynb		start.ipynb
test_scf_co2_translated.npy		test_scf_co2_translated.npy
test_scf_h2o_permutated.npy		test_scf_h2o_permutated.npy
test_scf_h2o_rotated.npy		test_scf_h2o_rotated.npy
test_xyz_co2.npy		test_xyz_co2.npy
test_xyz_co2_translated.npy		test_xyz_co2_translated.npy
test_xyz_h2o.npy		test_xyz_h2o.npy
test_xyz_h2o_permutated.npy		test_xyz_h2o_permutated.npy
test_xyz_h2o_rotated.npy		test_xyz_h2o_rotated.npy
water_with_noise copy.ipynb		water_with_noise copy.ipynb
water_with_noise.ipynb		water_with_noise.ipynb

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