The core module of smact contains classes which are used as fundamental data types within the smact package, as well as several utility functions. Particular attention is drawn to smact.element_dictionary, which returns a dictionary of smact.Element objects indexed by their chemical symbols. Generating this dictionary once and then performing lookups is generally the fastest way of accessing element data while enumerating possibilities in chemical space.
smact
smact.structure_prediction smact.dopant_prediction smact.properties smact.screening smact.oxidation_states smact.builder smact.distorter smact.lattice smact.lattice_parameters smact.data_loader