`schnetModel`#

class mbgdml.models.schnetModel(model_path, comp_ids, device, criteria=None)[source]#

Parameters:

model_path (str) – Path to SchNet PyTorch model.
comp_ids (iterable) – Model component IDs that relate entity IDs of a structure to a fragment label.
device (str) – The device where the model and tensors will be stored. For example, 'cpu' and 'cuda'.
criteria (mbgdml.descriptors.Criteria, default: None) – Initialized descriptor criteria for accepting a structure based on a descriptor and cutoff.