datasets.OrganicMaterialsDatabase

class datasets.OrganicMaterialsDatabase(*args: Any, **kwargs: Any)

Organic Materials Database (OMDB) of bulk organic crystals. Registration to the OMDB is free for academic users. This database contains DFT (PBE) band gap (OMDB-GAP1 database) for 12500 non-magnetic materials.

References

[1]

Bart Olsthoorn, R. Matthias Geilhufe, Stanislav S. Borysov, Alexander V. Balatsky. Band gap prediction for large organic crystal structures with machine learning. https://arxiv.org/abs/1810.12814

Parameters:

• datapath – path to dataset

• batch_size – (train) batch size

• num_train – number of training examples

• num_val – number of validation examples

• num_test – number of test examples

• split_file – path to npz file with data partitions

• format – dataset format

• load_properties – subset of properties to load

• val_batch_size – validation batch size. If None, use test_batch_size, then batch_size.

• test_batch_size – test batch size. If None, use val_batch_size, then batch_size.

• transforms – Transform applied to each system separately before batching.

• train_transforms – Overrides transform_fn for training.

• val_transforms – Overrides transform_fn for validation.

• test_transforms – Overrides transform_fn for testing.

• num_workers – Number of data loader workers.

• num_val_workers – Number of validation data loader workers (overrides num_workers).

• num_test_workers – Number of test data loader workers (overrides num_workers).

• property_units – Dictionary from property to corresponding unit as a string (eV, kcal/mol, …).

• distance_unit – Unit of the atom positions and cell as a string (Ang, Bohr, …).

• raw_path – path to raw tar.gz file with the data