ai4materials.descriptors.base_descriptor module

class ai4materials.descriptors.base_descriptor.Descriptor(configs=None, **params)[source]

Bases: object

calculate(structure, **kwargs)[source]

Method that calculates the descriptor

static params(self)[source]
write(structure, **kwargs)[source]

Method to write the descriptor to file

write_desc_info(desc_info_file, ase_atoms_result)[source]
ai4materials.descriptors.base_descriptor.is_descriptor_consistent(structure, descriptor)[source]