MEGNetSparse 0.0.4

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MEGNetSparse

Installation

pip install MEGNetSparse

1. You must first install the torch and torch-geometric
2. The notebook provided in the examples will only work with pymatgen=2023.1.30, so you may need to reinstall it.

Usage

The library provides the ability to use a function convert_to_sparse_representation and a class MEGNetTrainer

convert_to_sparse_representation(
    structure,
    unit_cell,
    supercell_size,
    skip_eos=False,
    skip_was=False,
    skip_state=False,
    copy_unit_cell_properties=False
)

• structure : Structure - the structre to convert to sparse representation
• unit_cell : Structure - unit cell of base material
• supercell_size : List[int] - list with three integers to copy a cell along three coordinates
• skip_eos : bool - if True will not add eos to properties and will speed up computations
• skip_was: bool - if True will not add was to properties
• skip_state : bool - if True will not add global state
• copy_unit_cell_properties: bool - if True will also copy unit cell properties in case of name collisions structure properties will be overwritten

return : sparse representation of structure

MEGNetTrainer(
    config,
    device,
)

• config : dict - template config can be found in examples notebook
• device : str - device in torch format

MEGNetTrainer.prepare_data(
    self,
    train_data,
    train_targets,
    test_data,
    test_targets,
    target_name,
):

• train_data : List[Structure] - list of structures in sparse or dense representation
• train_targets : List[float32] - list of targets
• test_data : List[Structure] - list of structures in sparse or dense representation
• test_targets : List[float32] - list of targets
• target_name : str - target name

MEGNetTrainer.train_one_epoch(self)

return : mae on train data, mse on train data

MEGNetTrainer.evaluate_on_test(
    self, 
    return_predictions=False
)

return : if return_predictions=True, mae on test data, predictions else only mae on test data

MEGNetTrainer.predict_structures(
    self, 
    structures_list
)

• structures_list : List[Structure] - list of structures in sparse or dense representation

return : predictions for structures

MEGNetTrainer.save(self, path)

• path : str - where to store model data

MEGNetTrainer.load(self, path)

• path : str - where to load model data from