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DATASET_PER_ADSORBATE.md

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Per-adsorbate trajectories

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/ase/io/formatoptions.html#extxyz.

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