OQM9HK: A Large-scale Graph Dataset for Machine Learning in Materials Science

This is a large-scale graph dataset of materials science based on the Open Quantum Materials Database (OQMD) v1.5 . Technical Report RIMCS Website Data Loading A Python code example: import sys sys.path.append('/your/path/to/data/OQM9HK_BEL') import OQM9HK bel_path='/your/path/to/data/OQM9HK_BEL' config = OQM9HK.load_config(path=bel_path) print(config['atomic_numbers']) split = OQM9HK.load_split(path=bel_path) print(len(split['train']), len(split['val']), len(split['test'])) graph_data = OQM9HK.load_graph_data(path=bel_path) name = next(iter(graph_data)) # Frist entry's name graph = graph_data[name] # Graph object print(graph.nodes) print(graph.edge_sources) print(graph.edge_targets) dataset = OQM9HK.load_targets(path=bel_path) # Pandas dataframe print(dataset) train_set = dataset.iloc[split['train']] val_set = dataset.iloc[split['val']] test_set = dataset.iloc[split['test']]