data

• atomic_feature
  • all_elements
  • elements
  • selected_elements
  • Elements_used
  • get_atomic_features()
  • get_atomic_feature_onehot()
• build_graph
  • CrystalGraph
    • CrystalGraph.__init__()
    • CrystalGraph.get_adsorbate_bool()
    • CrystalGraph.get_crystal()
    • CrystalGraph.get_1NN_pairs_voronoi()
    • CrystalGraph.get_1NN_pairs_distance()
    • CrystalGraph.get_1NN_pairs_ase_distance()
    • CrystalGraph.get_ndata()
    • CrystalGraph.get_graph_from_ase()
    • CrystalGraph.get_graph_from_pymatgen()
    • CrystalGraph.get_graph()
  • AseGraphTorch
    • AseGraphTorch.__init__()
    • AseGraphTorch.reset()
    • AseGraphTorch.get_ndata()
    • AseGraphTorch.get_adsorbate_bool()
    • AseGraphTorch.get_scaled_positions_wrap()
    • AseGraphTorch.get_scaled_positions()
    • AseGraphTorch.fractional2cartesian()
    • AseGraphTorch.safe_to_use()
    • AseGraphTorch.get_pair_distances()
    • AseGraphTorch.update_pair_distances()
    • AseGraphTorch.get_all_possible_distances()
    • AseGraphTorch.get_init_connections()
    • AseGraphTorch.update_connections()
    • AseGraphTorch.build()
    • AseGraphTorch.update()
    • AseGraphTorch.get_graph()
• build_dataset
  • ReadGraphs
    • ReadGraphs.__init__()
    • ReadGraphs.read_batch_graphs()
    • ReadGraphs.read_all_graphs()
  • TrainValTestSplit
  • ExtractVaspFiles
    • ExtractVaspFiles.__init__()
    • ExtractVaspFiles.read_oszicar()
    • ExtractVaspFiles.split_output()
    • ExtractVaspFiles.__call__()
  • BuildDatabase
    • BuildDatabase.__init__()
    • BuildDatabase.build()
  • concat_graphs()
  • concat_dataset()
  • select_graphs_random()
  • select_graphs_from_dataset_random()
  • save_dataset()
• dataset
  • Dataset
    • Dataset.__init__()
  • __getitem__()
  • __repr__()
  • __len__()
  • save()
  • Collater
    • Collater.__init__()
    • Collater.__call__()
  • concat_graphs()
  • concat_dataset()
  • select_graphs_random()
  • select_graphs_from_dataset_random()
  • save_dataset()
• generate_database
  • DataGenerator
    • DataGenerator.__init__()
    • DataGenerator.set_structure()
    • DataGenerator.get_INCAR()
    • DataGenerator.get_KPOINTS()
    • DataGenerator.get_POTCAR()
    • DataGenerator.apply_strain()
    • DataGenerator.apply_perturbation()
    • DataGenerator.create_vacancy()
    • DataGenerator.create_species_vacancy()
    • DataGenerator.relocate_atoms()
    • DataGenerator.static()
    • DataGenerator.aimd()
• load_dataset
  • LoadDataset
    • LoadDataset.__getitem__()
    • LoadDataset.__len__()
• PymatgenStructureAnalyzer