Update README.md

README.md

@@ -22,14 +22,15 @@ The OMat24 dataset contains a mix of single point calculations of non-equilibriu
 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.
+We provide two splits - train and validation. Each split is comprised of several subdatasets based on the different input generation strategies, see paper for more details.
+
+The OMat24 train and validation 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. 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.
       
-We provide two splits - train and val. Each split is comprised of several subdatasets based on the different input generation strategies, see paper for more details.
-##### Train
+##### <ins> Train </ins>
 | Sub-dataset | Size | Download |
 | :-----: | :--: | :------: |
 | rattled-1000    | 11,388,510 | [rattled-1000.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/train/rattled-1000.tar.gz)     |
@@ -45,21 +46,23 @@ We provide two splits - train and val. Each split is comprised of several subdat
 | rattled-relax    | 9,433,303 | [rattled-relax.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/train/rattled-relax.tar.gz)     |
 | Total    | 100,824,585 | -     |
 
-##### Val
+##### <ins> Validation </ins>
+Models were evaluated on a ~1M subset for training efficiency. We provide that set below.
+
 | Sub-dataset | Size | Download |
 | :-----: | :--: | :------: |
-| rattled-1000    | TODO | TODO     |
-| rattled-1000-subsampled   | TODO | TODO     |
-| rattled-500    | TODO | TODO     |
-| rattled-500-subsampled    | TODO | TODO     |
-| rattled-300    | TODO | TODO     |
-| rattled-300-subsampled    | TODO | TODO     |
-| aimd-from-PBE-1000-npt    | TODO | TODO     |
-| aimd-from-PBE-1000-nvt    | TODO | TODO     |
-| aimd-from-PBE-3000-npt    | TODO | TODO     |
-| aimd-from-PBE-3000-nvt    | TODO | TODO     |
-| rattled-relax    | TODO | TODO     |
-| Total    | TODO | -     |
+| rattled-1000    | 122,937 | [rattled-1000.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/val/rattled-1000.tar.gz)     |
+| rattled-1000-subsampled   | 41,786 | [rattled-1000-subsampled.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/val/rattled-1000-subsampled.tar.gz)     |
+| rattled-500    | 75,167 | [rattled-500.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/val/rattled-500.tar.gz)     |
+| rattled-500-subsampled    | 43,068 | [rattled-500-subsampled.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/val/rattled-500-subsampled.tar.gz)     |
+| rattled-300    | 68,593 | [rattled-300.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/val/rattled-300.tar.gz)     |
+| rattled-300-subsampled    | 37,393 | [rattled-300-subsampled.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/val/rattled-300-subsampled.tar.gz)     |
+| aimd-from-PBE-1000-npt    | 223,574 | [aimd-from-PBE-1000-npt.tar.gz](hhtps://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/val/aimd-from-PBE-1000-npt.tar.gz)     |
+| aimd-from-PBE-1000-nvt    | 215,589 | [aimd-from-PBE-1000-nvt.tar.gz](hhtps://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/val/aimd-from-PBE-1000-nvt.tar.gz)     |
+| aimd-from-PBE-3000-npt    | 65,244 | [aimd-from-PBE-3000-npt.tar.gz](hhtps://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/val/aimd-from-PBE-3000-npt.tar.gz)     |
+| aimd-from-PBE-3000-nvt    | 84,063 | [aimd-from-PBE-3000-npt.tar.gz](hhtps://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/val/aimd-from-PBE-3000-npt.tar.gz)     |
+| rattled-relax    | 99,968 | [rattled-relax.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/val/rattled-relax.tar.gz)     |
+| Total    | 1,077,382 | -     |
 
 ### 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](https://alexandria.icams.rub.de/).
@@ -67,8 +70,8 @@ sAlex was created by removing structures matched in WBM and only sampling struct
 please see the manuscript.
 | Dataset | Split | Size | Download |
 | :-----: | :---: | :--: | :------: |
-| sAlex    | train | 10,447,765 | [train.tar.gz](dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/sAlex/train.tar.gz)     |
-| sAlex    | val   | 553,218 | [val.tar.gz](dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/sAlex/val.tar.gz)     |
+| sAlex    | train | 10,447,765 | [train.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/sAlex/train.tar.gz)     |
+| sAlex    | val   | 553,218 | [val.tar.gz](https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/sAlex/val.tar.gz)     |
 
 ## How to read the data
 The OMat24 and sAlex datasets can be accessed with the [fairchem](https://github.com/FAIR-Chem/fairchem) library. This package can be installed with:
@@ -108,6 +111,13 @@ 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.
 
+## Support
+If you run into any issues regarding feel free to post your questions or comments on any of the following platforms:
+
+- [Github Issues](https://github.com/FAIR-Chem/fairchem/issues)
+- [Discussion Board](https://discuss.opencatalystproject.org/)
+
+
 ## Citation
 
 The OMat24 dataset is licensed under a [Creative Commons Attribution 4.0 License](https://creativecommons.org/licenses/by/4.0/legalcode). If you use this work, please cite: