kliff.transforms.configuration_transforms.descriptors¶
- kliff.transforms.configuration_transforms.descriptors.AvailableDescriptors()[source]¶
This class lists all the available descriptors in libdescriptor. Libdescriptor provides that information as an Enum structure. This class is a wrapper of that.
- kliff.transforms.configuration_transforms.descriptors.show_available_descriptors()[source]¶
Show all the available descriptors in libdescriptor.
- kliff.transforms.configuration_transforms.descriptors.Descriptor(cutoff: float, species: List[str], descriptor: str, hyperparameters: Dict | str, cutoff_function: str = 'cos', copy_to_config: bool = False)[source]¶
Descriptor class provides interface with the libdescriptor library. It provides a unified interface to all the descriptors in libdescriptor, however all descriptors need to have a corresponding initializer routine, to deal with hyperparameters. The descriptor is initialized with a cutoff radius, a list of species,a descriptor type and an ordered list of hyperparameters. The descriptor type is a string, which can be obtained by show_available_descriptors() function. Some sane default values for the hyperparameters are provided in ~:kliff.transforms.configuration_transforms.default_hyperparameters module. This class methods to compute derivatives of the descriptor with respect to atomic positions. The functions generating descriptors and their derivatives are implemented as forward() and backward(), respectively, to match the PyTorch nomenclature.