Open Catalyst 2020 (OC20)

Open Catalyst 2020 (OC20)#

NOTE: Data files for all tasks / splits were updated on Feb 10, 2021 due to minor bugs (affecting < 1% of the data) in earlier versions. If you downloaded data before Feb 10, 2021, please re-download the data.

Download and preprocess the dataset#

IS2* datasets are stored as LMDB files and are ready to be used upon download. S2EF train+val datasets require an additional preprocessing step.

For convenience, a self-contained script can be found here to download, preprocess, and organize the data directories to be readily usable by the existing configs.

For IS2*, run the script as:

python scripts/download_data.py --task is2re

For S2EF train/val, run the script as:

python scripts/download_data.py --task s2ef --split SPLIT_SIZE --get-edges --num-workers WORKERS --ref-energy

--split: split size to download: "200k", "2M", "20M", "all", "val_id", "val_ood_ads", "val_ood_cat", or "val_ood_both".
--get-edges: includes edge information in LMDBs (~10x storage requirement, ~3-5x slowdown), otherwise, compute edges on the fly (larger GPU memory requirement).
--num-workers: number of workers to parallelize preprocessing across.
--ref-energy: uses referenced energies instead of raw energies.

For S2EF test, run the script as:

python scripts/download_data.py --task s2ef --split test

To download and process the dataset in a directory other than your local fairchem/data folder, add the following command line argument --data-path.

Note that the baseline configs expect the data to be found in fairchem/data, make sure you symlink your directory or modify the paths in the configs accordingly.

The following sections list dataset download links and sizes for various S2EF and IS2RE/IS2RS task splits. If you used the above download_data.py script to download and preprocess the data, you are good to go and can stop reading here!

Structure to Energy and Forces (S2EF) task#

For this task’s train and validation sets, we provide compressed trajectory files with the input structures and output energies and forces. We provide precomputed LMDBs for the test sets. To use the train and validation datasets, first download the files and uncompress them. The uncompressed files are used to generate LMDBs, which are in turn used by the dataloaders to train the ML models. Code for the dataloaders and generating the LMDBs may be found in the Github repository.

Four training datasets are provided with different sizes. Each is a subset of the other, i.e., the 2M dataset is contained in the 20M and all datasets.

Four datasets are provided for validation set. Each dataset corresponds to a subsplit used to evaluate different types of extrapolation, in domain (id, same distribution as the training dataset), out of domain adsorbate (ood_ads, unseen adsorbate), out of domain catalyst (ood_cat, unseen catalyst composition), and out of domain both (ood_both, unseen adsorbate and catalyst composition).

For the test sets, we provide precomputed LMDBs for each of the 4 subsplits (In Domain, OOD Adsorbate, OOD Catalyst, OOD Both).

Each tarball has a README file containing details about file formats, number of structures / trajectories, etc.

Splits	Size of compressed version (in bytes)	Size of uncompressed version (in bytes)	MD5 checksum (download link)
Train
all	225G	1.1T	12a7087bfd189a06ccbec9bc7add2bcd
20M	34G	165G	863bc983245ffc0285305a1850e19cf7
2M	3.4G	17G	953474cb93f0b08cdc523399f03f7c36
200K	344M	1.7G	f8d0909c2623a393148435dede7d3a46

Validation
val_id	1.7G	8.3G	f57f7f5c1302637940f2cc858e789410
val_ood_ads	1.7G	8.2G	431ab0d7557a4639605ba8b67793f053
val_ood_cat	1.7G	8.3G	532d6cd1fe541a0ddb0aa0f99962b7db
val_ood_both	1.9G	9.5G	5731862978d80502bbf7017d68c2c729

Test (LMDBs for all splits)	30G	415G	bcada432482f6e87b24e14b6b744992a

Rattled data	29G	136G	40431149b27b64ce1fb40cac4e2e064b

MD data	42G	306G	9fed845aaab8fb4bf85e3a8db57796e0

Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks#

For the IS2RS and IS2RE tasks, we are providing:

One .tar.gz file with precomputed LMDBs which once downloaded and uncompressed, can be used directly to train ML models. The LMDBs contain the input initial structures and the output relaxed structures and energies. Training datasets are split by size, with each being a subset of the larger splits, similar to S2EF. The validation and test datasets are broken into subsplits based on different extrapolation evaluations (In Domain, OOD Adsorbate, OOD Catalyst, OOD Both).
underlying ASE relaxation trajectories for the adsorbate+catalyst in the entire training and validation sets for the IS2RE and IS2RS tasks. These are not required to download for training ML models, but are available for interested users.

Each tarball has README file containing details about file formats, number of structures / trajectories, etc.

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)	8.1G	97G	cfc04dd2f87b4102ab2f607240d25fb1
Test-challenge 2021 (challenge details)	1.3G	17G	aed414cdd240fbb5670b5de6887a138b

Relaxation Trajectories#

Adsorbate+catalyst system trajectories (optional download)#

Split	Size of compressed version (in bytes)	Size of uncompressed version (in bytes)	MD5 checksum (download link)
All IS2RE/S training (~466k trajectories)	109G	841G	9e3ed4d1e497bfdce4472ee70455edef

IS2RE/S Validation
val_id (~25K trajectories)	5.9G	46G	fcb71363018fb1e7127db2500e39e11a
val_ood_ads (~25K trajectories)	5.7G	44G	5ced8ea84584aa229d31e693e0fb090f
val_ood_cat (~25K trajectories)	6.0G	46G	88dcc02fd8c174a72d2c416878fc44ff
val_ood_both (~25K trajectories)	4.4G	35G	bc74b6474a13542cc56eaa97bd51adfc

Per-adsorbate trajectories (optional download)#

Download links are in the table below:

Adsorbate symbol	Downloadable path	size	MD5 checksum
*O	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/0.tar	1006M	d4151542856b4b6405f276808f75358a
*H	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/1.tar	850M	3697f04faf04251a23da8b88a78209f7
*OH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/2.tar	1.6G	a21081f3f55eb0c98a91021bbe3dac44
*OH2	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/3.tar	1.8G	b12b706854f5d899e02a9ae6578b5d45
*C	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/4.tar	1.1G	e4fe9890764fcf59e01e3ceab089b978
*CH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/6.tar	1.4G	ec9aa2c4c4bd4419359438ba7fbb881d
*CHO	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/7.tar	1.4G	d32200f74ad5c3bfd42e8835f36d57ab
*COH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/8.tar	1.6G	5418a1b331f6c7689a5405cca4cc8d15
*CH2	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/9.tar	1.6G	8ee1066149c305d7c17c219b369c5a73
CH2O	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/10.tar	1.7G	960c2450814024b66f3c79121179ac60
*CHOH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/11.tar	1.8G	60ac9f965f9589a3389483e3d1e58144
*CH3	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/12.tar	1.7G	7e123e6f4fb10d6897be3f47721dfd4a
*OCH3	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/13.tar	1.8G	0823047bbbe05fa0e63f9d83ec601487
*CH2OH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/14.tar	1.9G	9ac71e198d75b1427182cd34abb73e4d
*CH4	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/15.tar	1.9G	a405ce403018bf8afbd4425d5c0b34d5
*OHCH3	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/16.tar	2.1G	d3c829f1952db6e4f428273ee05f59b1
CC	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/17.tar	1.5G	d687a151345305897b9245af4b0f9967
*CCO	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/18.tar	1.7G	214ca96e620c5ec6e8a6ff8144a22a04
*CCH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/19.tar	1.6G	da2268545e80ca1664026449dd2fdd24
*CHCO	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/20.tar	1.7G	386c99407fe63080d26cda525dfdd8cd
*CCHO	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/21.tar	1.8G	918b20960438494ab160a9dbd9668157
*COCHO	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/22.tar	1.8G	84424aa2ad30301e23ece1438ea39923
*CCHOH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/23.tar	2.0G	3cc90425ec042a70085ba7eb2916a79a
*CCH2	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/24.tar	1.8G	9dbcf7566e40965dd7f8a186a75a718e
CHCH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/25.tar	1.7G	a193b4c72f915ba0b21a41790696b23c
CH2*CO	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/26.tar	1.8G	de83cf50247f5556fa4f9f64beff1eeb
*CHCHO	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/27.tar	1.9G	1d140aaa2e7b287124ab38911a711d70
CHCOH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/28.tar	1.3G	682d8a6b05ca5948b34dc5e5f6bbcd61
*COCH2O	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/29.tar	1.9G	c8742faa8ca40e8edb4110069817fa70
CHOCHO	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/30.tar	2.0G	8cfbb67beb312b98c40fcb891dfa480a
*COHCHO	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/31.tar	1.9G	6ffa903a62d8ec3319ecec6a03b06276
*COHCOH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/32.tar	2.0G	caca0058b641bfdc9f8de4527e60feb7
*CCH3	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/33.tar	1.8G	906543aaefc171edab388ff4f0fe8a20
*CHCH2	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/34.tar	1.8G	4dfab479495f76179749c1956046fbd8
*COCH3	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/35.tar	1.9G	29d1b992715054e920e8bb2afe97b393
*CHCHOH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/38.tar	2.0G	9e5912df6f7b11706d1046cdb9e3087e
*CCH2OH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/39.tar	2.1G	7bcae43cee451306e34ec416588a7f09
*CHOCHOH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/40.tar	2.0G	f98866d08fe3451ae7ebc47bb51599aa
*COCH2OH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/41.tar	1.4G	bfaf689e5827fcf26c51e567bb8dd1be
*COHCHOH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/42.tar	2.0G	236fe4e950aa2fbdde94ef2821fb48d2
*OCHCH3	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/44.tar	2.1G	66acc5460a999625c3364f0f3bcca871
*COHCH3	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/45.tar	2.1G	bb4a01956736399c8cee5e219f8c1229
*CHOHCH2	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/46.tar	2.1G	e836de4ec146b1b611533f1ef682cace
*CHCH2OH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/47.tar	2.0G	66df44121806debef6dc038df7115d1d
*OCH2CHOH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/48.tar	2.2G	ff6981fdbcd2e65d351505c15d218d76
*CHOCH2OH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/49.tar	2.1G	448f7d352ab6e32f754e24de64ca302a
*COHCH2OH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/50.tar	2.1G	8bff6bf3e10cc84acc4a283a375fcc23
*CHOHCHOH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/51.tar	2.0G	9c9e4d617d306751760a80f1453e71f1
*CH2CH3	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/52.tar	2.0G	ec1e964d2ee6f468fa5773743e3994a4
*OCH2CH3	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/53.tar	2.1G	d297b27b02822f9b6af80bdb64aee819
*CHOHCH3	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/54.tar	2.1G	368de083dafdc3bbdb560d35e2a102c0
*CH2CH2OH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/55.tar	2.1G	3c1aaf790659f7ff89bf1eed8b396b63
*CHOHCH2OH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/56.tar	2.2G	2d71adb9e305e6f3bca49e5df9b5a86a
*OHCH2CH3	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/57.tar	2.3G	cf51128f8522b7b66fc68d79980d6def
*NH2N(CH3)2	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/58.tar	1.6G	36ba974d80c20ff636431f7c0ad225da
*ONN(CH3)2	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/59.tar	2.3G	fdc4cd19977496909d61be4aee61c4f1
*OHNNCH3	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/60.tar	2.1G	50a6ff098f9ba7adbba9ac115726cc5a
*ONH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/62.tar	1.8G	47573199c545afe46c554ff756c3e38f
*NHNH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/63.tar	1.7G	dd456b7e19ef592d9f0308d911b91d7c
NNH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/65.tar	1.6G	c05289fd56d64c74306ebf57f1061318
*NO2NO2	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/67.tar	2.1G	4822a06f6c5f41bdefd3cbbd8856c11f
NNO	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/68.tar	1.6G	2a27de122d32917cc5b6ac0a21c63c1c
*N2	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/69.tar	1.5G	cc668fecf679b6edaac8fd8fb9cdd404
*ONNH2	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/70.tar	2.1G	dff880f1a5baa7f67b52fd3ed745443d
*NH2	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/71.tar	1.6G	c7f383b50faa6244e265c9611466cb8f
*NH3	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/72.tar	1.9G	2b355741f9300445703270e0e4b8c01c
*NONH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/73.tar	1.8G	48877a0c6f2994baac82cb722711aaa2
*NH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/74.tar	1.4G	7979b9e7ab557d6979b33e352486f0ef
*NO2	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/75.tar	1.7G	9f352fbc32bb2b8caf4788aba28b2eb7
*NO	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/76.tar	1.4G	482ee306a5ae2eee78cac40d10059ebc
*N	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/77.tar	1.1G	bfb6e03d4a687987ff68976f0793cc46
*NO3	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/78.tar	1.8G	700834326e789a6e38bf3922d9fcb792
*OHNH2	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/79.tar	2.1G	fa24472e0c02c34d91f3ffe6b77bfb11
*ONOH	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/80.tar	1.4G	4ddcccd62a834a76fe6167461f512529
*CN	https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/81.tar	1.5G	bc7c55330ece006d09496a5ff01d5d50

Note - A few adsorbates are intentionally left out for the test splits.

Downloading any of the above and extracting will result in a folder :

<index>/

system.txt Text file containing information about the different adsorbate+catalyst system names. In total there are N systems. More details described below.
<index>/
- This contains N compressed trajectory files of the format .extxyz.xz.
- Files are named as <system_id>.extxyz.xz (where system_id is defined below).

where, <index> can be 0 to 81. N is dependent on which adsorbate index is chosen.

The file system.txt has information in the following format: system_id,reference_energy

where:

system_id - Internal random ID corresponding to an adsorbate+catalyst system.
reference_energy - Energy used to reference system energies to bare catalyst+gas reference energies. Used for adsorption energy calculations.

The .extxyz.xz files are LZMA compressed .extxyz trajectory files. Each trajectory corresponds to a relaxation trajectory of a different adsorbate+catalyst system. Information about the .extxyz trajectory file format may be found at https://wiki.fysik.dtu.dk/ase/dev/ase/io/formatoptions.html#extxyz .

In order to uncompress the files, uncompress.py provides a multi-core implementation which could be used.

Catalyst system trajectories (optional download)#

Number	Size of compressed version (in bytes)	Size of uncompressed version (in bytes)	MD5 checksum (download link)
294k systems	20G	151G	347f4183465810e9b384e7a033baefc7

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<XYZ> 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#

Data mapping information#

We provide a Python pickle file containing information about the slab and adsorbates for each of the systems in OC20 dataset. Loading the pickle file will load a Python dictionary. The keys of this dictionary are the adsorbate+catalyst system-ids (of the format random<XYZ> where XYZ is an integer), and the corresponding value of each key is a dictionary with information about:

bulk_mpid : Materials Project ID of the bulk system used corresponding the the catalyst surface
bulk_symbols Chemical composition of the bulk counterpart
ads_symbols Chemical composition of the adsorbate counterpart
ads_id : internal unique identifier, one for each of the 82 adsorbates used in the dataset
bulk_id : internal unique identifier one for each of the 11500 bulks used in the dataset
miller_index: 3-tuple of integers indicating the Miller indices of the surface
shift: c-direction shift used to determine cutoff for the surface (c-direction is following the nomenclature from Pymatgen)
top: boolean indicating whether the chosen surface was at the top or bottom of the originally enumerated surface
adsorption_site: A tuple of 3-tuples containing the Cartesian coordinates of each binding adsorbate atom
class: integer indicating the class of materials the system’s slab is part of, where:
0 - intermetallics
1 - metalloids
2 - non-metals
3 - halides
anomaly: integer indicating possible anomalies (based off general heuristics, not to be taken as perfect classifications), where:
0 - no anomaly
1 - adsorbate dissociation
2 - adsorbate desorption
3 - surface reconstruction
4 - incorrect CHCOH placement, appears to be CHCO with a lone, uninteracting, H far off in the unit cell

Downloadable link: https://dl.fbaipublicfiles.com/opencatalystproject/data/oc20_data_mapping.pkl (MD5 checksum: 01c879067a05b4288055a1fdf821e068)

An example entry is

'random2181546': {'bulk_id': 6510,
  'ads_id': 69,
  'bulk_mpid': 'mp-22179',
  'bulk_symbols': 'Si2Ti2Y2',
  'ads_symbols': '*N2',
  'miller_index': (2, 0, 1),
  'shift': 0.145,
  'top': True,
  'adsorption_site': ((4.5, 12.85, 16.13),),
  'class': 1,
  'anomaly': 0}

Adsorbate-catalyst system to catalyst system mapping information#

We provide a Python pickle file containing information about the mapping from adsorbate-catalyst systems to their corresponding catalyst systems. Loading the pickle file will load a Python dictionary. The keys of this dictionary are the adsorbate+catalyst system-ids (of the format random<XYZ> where XYZ is an integer), and values will be the catalyst system-ids (of the format random<PQR> where PQR is an integer).

Downloadable link: https://dl.fbaipublicfiles.com/opencatalystproject/data/mapping_adslab_slab.pkl (MD5 checksum: 079041076c3f15d18ecb5d17c509cdfe)

An example entry is

'random1981709': 'random533137'

Dataset changelog#

September 2021#

Released IS2RE test-challenge data for the Open Catalyst Challenge 2021

March 2021#

Modified the pickle corresponding to data mapping information. Now the pickle includes extra information about miller_index, shift, top and adsorption_site.
Added Molecular Dynamics (MD) and rattled data for S2EF task.

Version 2, Feb 2021#

Modifications:

Removed slab systems which had single frame checkpoints, this led to modifications of reference frame energies of 350k frames out of 130M.
Fixed stitching of checkpoints in adsorbate+catalyst trajectories.
Added release of slab trajectories.

Below are actual updates numbers, of the form old → new

Total S2EF frames:

train: 133953162 → 133934018
validation:
- val_id : 1000000 → 999866
- val_ood_ads: 1000000 → 999838
- val_ood_cat: 1000000 → 999809
- val_ood_both: 1000000 → 999944
test:
- test_id: 1000000 → 999736
- test_ood_ads: 1000000 → 999859
- test_ood_cat: 1000000 → 999826
- test_ood_both: 1000000 → 999973

Total IS2RE and IS2RS systems:

train: 461313 → 460328
validation:
- val_id : 24946 → 24943
- val_ood_ads: 24966 → 24961
- val_ood_cat: 24988 → 24963
- val_ood_both: 24963 → 24987
test:
- test_id: 24951 → 24948
- test_ood_ads: 24931 → 24930
- test_ood_cat: 24967 → 24965
- test_ood_both: 24986 → 24985

Version 1, Oct 2020#

Total S2EF frames:

train: 133953162
validation:
- val_id : 1000000
- val_ood_ads: 1000000
- val_ood_cat: 1000000
- val_ood_both: 1000000
test:
- test_id: 1000000
- test_ood_ads: 1000000
- test_ood_cat: 1000000
- test_ood_both: 1000000

Total IS2RE and IS2RS systems:

train: 461313
validation:
- val_id : 24936
- val_ood_ads: 24966
- val_ood_cat: 24988
- val_ood_both: 24963
test:
- test_id: 24951
- test_ood_ads: 24931
- test_ood_cat: 24967
- test_ood_both: 24986

Citing OC20#

The Open Catalyst 2020 (OC20) dataset is licensed under a Creative Commons Attribution 4.0 License.

Please consider citing the following paper in any research manuscript using the OC20 dataset:

@article{ocp_dataset,
    author = {Chanussot*, Lowik and Das*, Abhishek and Goyal*, Siddharth and Lavril*, Thibaut and Shuaibi*, Muhammed and Riviere, Morgane and Tran, Kevin and Heras-Domingo, Javier and Ho, Caleb and Hu, Weihua and Palizhati, Aini and Sriram, Anuroop and Wood, Brandon and Yoon, Junwoong and Parikh, Devi and Zitnick, C. Lawrence and Ulissi, Zachary},
    title = {Open Catalyst 2020 (OC20) Dataset and Community Challenges},
    journal = {ACS Catalysis},
    year = {2021},
    doi = {10.1021/acscatal.0c04525},
}

Per-adsorbate trajectories#

Adsorbate symbol	Size	MD5 checksum (download link)
*O	1006M	d4151542856b4b6405f276808f75358a
*H	850M	3697f04faf04251a23da8b88a78209f7
*OH	1.6G	a21081f3f55eb0c98a91021bbe3dac44
*OH2	1.8G	b12b706854f5d899e02a9ae6578b5d45
*C	1.1G	e4fe9890764fcf59e01e3ceab089b978
*CH	1.4G	ec9aa2c4c4bd4419359438ba7fbb881d
*CHO	1.4G	d32200f74ad5c3bfd42e8835f36d57ab
*COH	1.6G	5418a1b331f6c7689a5405cca4cc8d15
*CH2	1.6G	8ee1066149c305d7c17c219b369c5a73
CH2O	1.7G	960c2450814024b66f3c79121179ac60
*CHOH	1.8G	60ac9f965f9589a3389483e3d1e58144
*CH3	1.7G	7e123e6f4fb10d6897be3f47721dfd4a
*OCH3	1.8G	0823047bbbe05fa0e63f9d83ec601487
*CH2OH	1.9G	9ac71e198d75b1427182cd34abb73e4d
*CH4	1.9G	a405ce403018bf8afbd4425d5c0b34d5
*OHCH3	2.1G	d3c829f1952db6e4f428273ee05f59b1
CC	1.5G	d687a151345305897b9245af4b0f9967
*CCO	1.7G	214ca96e620c5ec6e8a6ff8144a22a04
*CCH	1.6G	da2268545e80ca1664026449dd2fdd24
*CHCO	1.7G	386c99407fe63080d26cda525dfdd8cd
*CCHO	1.8G	918b20960438494ab160a9dbd9668157
*COCHO	1.8G	84424aa2ad30301e23ece1438ea39923
*CCHOH	2.0G	3cc90425ec042a70085ba7eb2916a79a
*CCH2	1.8G	9dbcf7566e40965dd7f8a186a75a718e
CHCH	1.7G	a193b4c72f915ba0b21a41790696b23c
CH2*CO	1.8G	de83cf50247f5556fa4f9f64beff1eeb
*CHCHO	1.9G	1d140aaa2e7b287124ab38911a711d70
CHCOH	1.3G	682d8a6b05ca5948b34dc5e5f6bbcd61
*COCH2O	1.9G	c8742faa8ca40e8edb4110069817fa70
CHOCHO	2.0G	8cfbb67beb312b98c40fcb891dfa480a
*COHCHO	1.9G	6ffa903a62d8ec3319ecec6a03b06276
*COHCOH	2.0G	caca0058b641bfdc9f8de4527e60feb7
*CCH3	1.8G	906543aaefc171edab388ff4f0fe8a20
*CHCH2	1.8G	4dfab479495f76179749c1956046fbd8
*COCH3	1.9G	29d1b992715054e920e8bb2afe97b393
*CHCHOH	2.0G	9e5912df6f7b11706d1046cdb9e3087e
*CCH2OH	2.1G	7bcae43cee451306e34ec416588a7f09
*CHOCHOH	2.0G	f98866d08fe3451ae7ebc47bb51599aa
*COCH2OH	1.4G	bfaf689e5827fcf26c51e567bb8dd1be
*COHCHOH	2.0G	236fe4e950aa2fbdde94ef2821fb48d2
*OCHCH3	2.1G	66acc5460a999625c3364f0f3bcca871
*COHCH3	2.1G	bb4a01956736399c8cee5e219f8c1229
*CHOHCH2	2.1G	e836de4ec146b1b611533f1ef682cace
*CHCH2OH	2.0G	66df44121806debef6dc038df7115d1d
*OCH2CHOH	2.2G	ff6981fdbcd2e65d351505c15d218d76
*CHOCH2OH	2.1G	448f7d352ab6e32f754e24de64ca302a
*COHCH2OH	2.1G	8bff6bf3e10cc84acc4a283a375fcc23
*CHOHCHOH	2.0G	9c9e4d617d306751760a80f1453e71f1
*CH2CH3	2.0G	ec1e964d2ee6f468fa5773743e3994a4
*OCH2CH3	2.1G	d297b27b02822f9b6af80bdb64aee819
*CHOHCH3	2.1G	368de083dafdc3bbdb560d35e2a102c0
*CH2CH2OH	2.1G	3c1aaf790659f7ff89bf1eed8b396b63
*CHOHCH2OH	2.2G	2d71adb9e305e6f3bca49e5df9b5a86a
*OHCH2CH3	2.3G	cf51128f8522b7b66fc68d79980d6def
*NH2N(CH3)2	1.6G	36ba974d80c20ff636431f7c0ad225da
*ONN(CH3)2	2.3G	fdc4cd19977496909d61be4aee61c4f1
*OHNNCH3	2.1G	50a6ff098f9ba7adbba9ac115726cc5a
*ONH	1.8G	47573199c545afe46c554ff756c3e38f
*NHNH	1.7G	dd456b7e19ef592d9f0308d911b91d7c
NNH	1.6G	c05289fd56d64c74306ebf57f1061318
*NO2NO2	2.1G	4822a06f6c5f41bdefd3cbbd8856c11f
NNO	1.6G	2a27de122d32917cc5b6ac0a21c63c1c
*N2	1.5G	cc668fecf679b6edaac8fd8fb9cdd404
*ONNH2	2.1G	dff880f1a5baa7f67b52fd3ed745443d
*NH2	1.6G	c7f383b50faa6244e265c9611466cb8f
*NH3	1.9G	2b355741f9300445703270e0e4b8c01c
*NONH	1.8G	48877a0c6f2994baac82cb722711aaa2
*NH	1.4G	7979b9e7ab557d6979b33e352486f0ef
*NO2	1.7G	9f352fbc32bb2b8caf4788aba28b2eb7
*NO	1.4G	482ee306a5ae2eee78cac40d10059ebc
*N	1.1G	bfb6e03d4a687987ff68976f0793cc46
*NO3	1.8G	700834326e789a6e38bf3922d9fcb792
*OHNH2	2.1G	fa24472e0c02c34d91f3ffe6b77bfb11
*ONOH	1.4G	4ddcccd62a834a76fe6167461f512529
*CN	1.5G	bc7c55330ece006d09496a5ff01d5d50

Note - A few adsorbates are intentionally left out for the test splits.

Downloading any of the above and extracting will result in a folder:

<index>/

system.txt Text file containing information about the different adsorbate+catalyst system names. In total there are N systems. More details described below.
<index>/
- This contains N compressed trajectory files of the format .extxyz.xz.
- Files are named as <system_id>.extxyz.xz (where system_id is defined below).

where, <index> can be 0 to 81. N is dependent on which adsorbate index is chosen.

The file system.txt has information in the following format: system_id,reference_energy

where:

system_id - Internal random ID corresponding to an adsorbate+catalyst system.
reference_energy - Energy used to reference system energies to bare catalyst+gas reference energies. Used for adsorption energy calculations.

The .extxyz.xz files are LZMA compressed .extxyz trajectory files. Each trajectory corresponds to a relaxation trajectory of a different adsorbate+catalyst system. Information about the .extxyz trajectory file format may be found at https://wiki.fysik.dtu.dk/ase/ase/io/formatoptions.html#extxyz.

In order to uncompress the files, uncompress.py provides a multi-core implementation which could be used.

Open Catalyst 2020 (OC20)

Contents

Open Catalyst 2020 (OC20)#

Download and preprocess the dataset#

Structure to Energy and Forces (S2EF) task#

Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks#

Relaxation Trajectories#

Adsorbate+catalyst system trajectories (optional download)#

Per-adsorbate trajectories (optional download)#

Catalyst system trajectories (optional download)#

Bader charge data#

OC20 mappings#

Data mapping information#

Adsorbate-catalyst system to catalyst system mapping information#

Dataset changelog#

September 2021#

March 2021#

Version 2, Feb 2021#

Version 1, Oct 2020#

Citing OC20#

Per-adsorbate trajectories#