diff --git a/DATASET.md b/DATASET.md index 086fb2a6e..ad95dfc73 100644 --- a/DATASET.md +++ b/DATASET.md @@ -5,6 +5,7 @@ * [Structure to Energy and Forces (S2EF)](#structure-to-energy-and-forces-s2ef-task) * [Initial Structure to Relaxed Structure (IS2RS) / Relaxed Energy (IS2RE)](#initial-structure-to-relaxed-structure-is2rs-and-initial-structure-to-relaxed-energy-is2re-tasks) * [Relaxation Trajectories](#relaxation-trajectories) + * [Bader charge data](#bader-charge-data) * [OC20 metadata](#oc20-mappings) * [Changelog](#dataset-changelog) * [License and bibtex](#citing-oc20) @@ -163,6 +164,10 @@ Adsorbate+catalyst trajectories on a per adsorbate basis are provided [here](./D |294k systems |20G |151G | [347f4183465810e9b384e7a033baefc7](https://dl.fbaipublicfiles.com/opencatalystproject/data/slab_trajectories.tar) | +### Bader charge data +We provide Bader charge data for all final frames of our train + validation systems in OC20 (for both S2EF and IS2RE/RS tasks). A `.tar.gz` file, when downloaded and uncompressed will contain several directories with unique system-ids (of the format `random` where `XYZ` is an integer). Each directory will contain raw Bader charge analysis outputs. For more details on the Bader charge analysis, see https://theory.cm.utexas.edu/henkelman/research/bader/. + +Downloadable link: https://dl.fbaipublicfiles.com/opencatalystproject/data/oc20_bader_data.tar (MD5 checksum: `aecc5e23542de49beceb4b7e44c153b9`) ### OC20 mappings @@ -353,7 +358,7 @@ For this task’s train, validation and test sets, we provide precomputed LMDBs |Splits |Size of compressed version (in bytes) |Size of uncompressed version (in bytes) | MD5 checksum (download link) | |--- |--- |--- |--- | -|Train (all splits) + Validation (all splits) + test (all splits) | 20G | 71G | [ebea523c6f8d61248a37b4dd660b11e6](https://dl.fbaipublicfiles.com/opencatalystproject/data/oc22/s2ef_total_train_val_test_lmdbs.tar.gz%7C) +|Train (all splits) + Validation (all splits) + test (all splits) | 20G | 71G | [ebea523c6f8d61248a37b4dd660b11e6](https://dl.fbaipublicfiles.com/opencatalystproject/data/oc22/s2ef_total_train_val_test_lmdbs.tar.gz) | | | | |