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Open Materials 2024 (OMat24)

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+

Open Materials 2024 (OMat24)#

+
+

Overview#

+

The OMat24 dataset contains a mix of single point calculations of non-equilibrium structures and +structural relaxations. The dataset contains structures labeled with total energy (eV), forces (eV/A) +and stress (eV/A^3). The dataset is provided in ASE DB compatible lmdb files.

+

The OMat24 train and val splits are fully compatible with the Matbench-Discovery benchmark test set.

+
    +

  1. The splits do not contain any structure that has a protostructure label present in the initial or relaxed +structures of the WBM dataset.

    2. +

  2. The splits do not include any structure that was generated starting from an Alexandria relaxed structure with +protostructure lable in the intitial or relaxed structures of the WBM datset.

    3. +
+
+
+

Subdatasets#

+

OMat24 is made up of X subdatasets based on how the structures were generated. The subdatasets included are:

+
    +

  1. rattled-1000-subsampled & rattled-1000

    2. +

  2. rattled-500-subsampled & rattled-300

    3. +

  3. rattled-300-subsampled & rattled-500

    4. +

  4. aimd-from-PBE-1000-npt

    5. +

  5. aimd-from-PBE-1000-nvt

    6. +

  6. aimd-from-PBE-3000-npt

    7. +

  7. aimd-from-PBE-3000-nvt

    8. +

  8. rattled-relax

    9. +
+

Note There are two subdatasets for the rattled-< T > datasets. Both subdatasets in each pair were generated with the +same procedure as described in our manuscript.

+
+
+

File contents and downloads#

+
+

OMat24 train split#

+
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

Sub-dataset

No. structures

File size

Download

rattled-1000

122,937

21 GB

rattled-1000.tar.gz

rattled-1000-subsampled

41,786

7.1 GB

rattled-1000-subsampled.tar.gz

rattled-500

75,167

13 GB

rattled-500.tar.gz

rattled-500-subsampled

43,068

7.3 GB

rattled-500-subsampled.tar.gz

rattled-300

68,593

12 GB

rattled-300.tar.gz

rattled-300-subsampled

37,393

6.4 GB

rattled-300-subsampled.tar.gz

aimd-from-PBE-1000-npt

223,574

26 GB

aimd-from-PBE-1000-npt.tar.gz

aimd-from-PBE-1000-nvt

215,589

24 GB

aimd-from-PBE-1000-nvt.tar.gz

aimd-from-PBE-3000-npt

65,244

25 GB

aimd-from-PBE-3000-npt.tar.gz

aimd-from-PBE-3000-nvt

84,063

32 GB

aimd-from-PBE-3000-npt.tar.gz

rattled-relax

99,968

12 GB

rattled-relax.tar.gz

Total

1,077,382

185.8 GB

+
+
+
+

OMat24 val split (this is a 1M subset used to train eqV2 models from the 5M val split)#

+
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

Sub-dataset

Size

File Size

Download

rattled-1000

122,937

229 MB

rattled-1000.tar.gz

rattled-1000-subsampled

41,786

80 MB

rattled-1000-subsampled.tar.gz

rattled-500

75,167

142 MB

rattled-500.tar.gz

rattled-500-subsampled

43,068

82 MB

rattled-500-subsampled.tar.gz

rattled-300

68,593

128 MB

rattled-300.tar.gz

rattled-300-subsampled

37,393

72 MB

rattled-300-subsampled.tar.gz

aimd-from-PBE-1000-npt

223,574

274 MB

aimd-from-PBE-1000-npt.tar.gz

aimd-from-PBE-1000-nvt

215,589

254 MB

aimd-from-PBE-1000-nvt.tar.gz

aimd-from-PBE-3000-npt

65,244

296 MB

aimd-from-PBE-3000-npt.tar.gz

aimd-from-PBE-3000-nvt

84,063

382 MB

aimd-from-PBE-3000-nvt.tar.gz

rattled-relax

99,968

124 MB

rattled-relax.tar.gz

Total

1,077,382

2.1 GB

+
+
+
+

sAlex Dataset#

+

We also provide the sAlex dataset used for fine-tuning of our OMat models. sAlex is a subsampled, Matbench-Discovery compliant, version of the original Alexandria. +sAlex was created by removing structures matched in WBM and only sampling structure along a trajectory with an energy difference greater than 10 meV/atom. For full details, +please see the manuscript.

+
+ + + + + + + + + + + + + + + + + + + + + + +

Dataset

Split

No. Structures

File Size

Download

sAlex

train

10,447,765

7.6 GB

train.tar.gz

sAlex

val

553,218

408 MB

val.tar.gz

+
+
+
+
+

Getting ASE atoms objects#

+

Dataset files are written as AseLMDBDatabase objects which are an implementation of an ASE Database, +in LMDB format. A single *.aselmdb file can be read and queried like any other ASE DB.

+

You can also read many DB files at once and access atoms objects using the AseDBDataset class.

+

For example to read the rattled-relax subdataset,

+
from fairchem.core.datasets import AseDBDataset
+
+dataset_path = "/path/to/omat24/train/rattled-relax"
+config_kwargs = {}  # see tutorial on additiona configuration
+
+dataset = AseDBDataset(config=dict(src=dataset_path, **config_kwargs))
+
+# atoms objects can be retrieved by index
+atoms = dataset.get_atoms(0)
+
+
+

To read more than one subdataset you can simply pass a list of subdataset paths,

+
from fairchem.core.datasets import AseDBDataset
+
+config_kwargs = {}  # see tutorial on additiona configuration
+dataset_paths = [
+    "/path/to/omat24/train/rattled-relax",
+    "/path/to/omat24/train/rattled-1000-subsampled",
+    "/path/to/omat24/train/rattled-1000",
+]
+dataset = AseDBDataset(config=dict(src=dataset_paths, **config_kwargs))
+
+
+

To read all of the OMat24 training or validations splits simply pass the paths to all subdatasets.

+
+

Citing OMat24#

+

The OMat24 dataset is licensed under a Creative Commons Attribution 4.0 License.

+

Please consider citing the following paper in any publications that uses this dataset:

+

+
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+

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+By FAIR Chemistry & Collaborators +

+ +
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+ + © Copyright 2024. +
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