├── .gitignore ├── DeepStruc.ipynb ├── LICENSE ├── README.md ├── data ├── PDFs_experimental │ ├── Au144PET_100K-00000.gr │ ├── Au144pMBA.gr │ ├── JQ_S1.gr │ ├── JQ_S2.gr │ └── JQ_S3.gr ├── PDFs_simulated │ ├── BCC_h_2_k_9_l_9.gr │ ├── BCC_h_4_k_7_l_8.gr │ ├── Decahedron_p_1_q_1_r_1.gr │ ├── Decahedron_p_5_q_1_r_0.gr │ ├── FCC_h_3_k_6_l_7.gr │ ├── HCP_Size1_2_Size2_2_Size3_7.gr │ ├── HCP_Size1_4_Size2_4_Size3_4.gr │ ├── Icosahedron_shell_2.gr │ ├── Icosahedron_shell_3.gr │ ├── Octahedron_length_6.gr │ ├── SC_h_2_k_2_l_7.gr │ └── SC_h_4_k_4_l_5.gr ├── README.md ├── gen_data.py ├── graphs │ ├── graph_BCC_h_2_k_9_l_9_atom_W_lc_2.6.h5 │ ├── graph_BCC_h_4_k_7_l_8_atom_Cr_lc_2.38.h5 │ ├── graph_Decahedron_p_1_q_1_r_1_atom_Ta_lc_2.68.h5 │ ├── graph_Decahedron_p_5_q_1_r_0_atom_Re_lc_2.56.h5 │ ├── graph_FCC_h_3_k_6_l_7_atom_Zn_lc_2.42.h5 │ ├── graph_HCP_Size1_2_Size2_2_Size3_7_atom_Fe_lc1_2.34_lc2_3.82122.h5 │ ├── graph_HCP_Size1_4_Size2_4_Size3_4_atom_Os_lc1_2.52_lc2_4.11516.h5 │ ├── graph_Icosahedron_shell_2_atom_Mn_lc_2.36.h5 │ ├── graph_Icosahedron_shell_3_atom_V_lc_2.44.h5 │ ├── graph_Octahedron_length_6_atom_Zn_lc_2.42.h5 │ ├── graph_SC_h_2_k_2_l_7_atom_Ti_lc_2.64.h5 │ └── graph_SC_h_4_k_4_l_5_atom_V_lc_2.44.h5 └── utils │ ├── gen_graphs.py │ ├── gen_xyz.py │ └── remove_duplicates.py ├── img ├── DeepStruc.png ├── PDF.png └── graph_rep.png ├── install ├── README.md └── requirements.txt ├── models ├── DeepStruc │ ├── model_arch.yaml │ └── models │ │ └── DeepStruc.ckpt └── README.md ├── predict.py ├── tools ├── data_loader.py ├── ls_points.csv ├── module.py └── utils.py └── train.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/EmilSkaaning/DeepStruc/HEAD/.gitignore -------------------------------------------------------------------------------- /DeepStruc.ipynb: -------------------------------------------------------------------------------- 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