The PubChemQC B3LYP/6-31G*//PM6 datasets

License and Copyright

The PubChemQC PM6 datasets are licensed under a Creative Commons Attribution 4.0 International License.

News

2023-08: The paper for the PubChemQC B3LYP/6-31G*//PM6 datastes (86 million mols.) has been published
2023-05-31: preprint is available
2023-01-23: Clean up the page.
2022-12-08: Add wget instruction.
2022-08-05: PubChemQC B3LYP/6-31G*//PM6 ver1.0.0 is available. We added experimental databases using Docker compose, smaller subsets CHON300noSalt and CHNOPSFCl300noSalt, and raw GAMESS input/output files. By using databases you can query molecules very easily!

Papers

Downloads

The PubChemQC B3LYP/6-31G*//PM6 Databases (1.0.0) json files.
The PubChemQC B3LYP/6-31G*//PM6 Databases (1.0.0) GAMESS input/output files (part1). This data set contains whole GAMESS input/output files (approx 25TB each; total 50TB)
The PubChemQC B3LYP/6-31G*//PM6 GAMESS (1.0.0) GAMESS input/output files (part2). This data set contains whole GAMESS input/output files (approx 25TB; total 50TB)
The PubChemQC B3LYP/6-31G*//PM6 Databases (1.0.1) experimental dbs .

sha256sums

bfcb5916715eeb93d536e20bff111921ca4f05d5b5b82488d6f46f0d94d1dbfd  b3lyp_pm6_CHNOPSFCl300noSalt_ver1.0.1-postgrest-docker-compose.tar.xz
e95c4b5dbe0fc7630d552bb4ec9f49e6457a99940640f6d3039b5059a9d0c706  b3lyp_pm6_CHNOPSFCl500noSalt_ver1.0.1-postgrest-docker-compose.tar.xz
d65d0ad129898f3875a7739cb9401b90ce90095de98d5838a62cf63f897725e3  b3lyp_pm6_CHNOPSFCl500noSalt_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.001
dbd46fd62e3cea5cbe6f64e442990781e2dd25ccc2d2b174ea573b56f3cf9d6e  b3lyp_pm6_CHNOPSFCl500noSalt_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.002
b212db50e0da2afd7c361ed9d9114ec74f245e8efa60ae448f207161d097c26d  b3lyp_pm6_CHNOPSFClNaKMgCa500_ver1.0.1-postgrest-docker-compose.tar.xz
9592e6827ac2e85ccb01abe060d952dc2ef52f42fb96d1e9bdfa524e0fb922af  b3lyp_pm6_CHNOPSFClNaKMgCa500_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.001
a21c70dda978272ee50cbe082b562a9d55281fbbd16e568447128ac8ab61a983  b3lyp_pm6_CHNOPSFClNaKMgCa500_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.002
5e941a7e9482795060e59f91b0049bdf0e9764af07bde036a4aa6a077cf8acae  b3lyp_pm6_ver1.0.1-postgrest-docker-compose.tar.xz
0ff8b184e9ccd92718a7512a86ff4c24dbcef8e1d071e59a8e8f5efebaba776e  b3lyp_pm6_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.001
b358cdef6f01cde057de1a13fa52c34ce854685285a3c6459f67f54198f0d880  b3lyp_pm6_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.002

Download and extract using command line

There are 5 subsets and the whole data set. Note that these set contain partial data; extract from GAMESS input/output files.

CHON300
CHON500
CHNOPSFCl300
CHNOPSFCl500
CHNOPSFClNaKMgCa500
Whole set

PubChemQC B3LYP/6-31G*//PM6 CHON300 subset

$ wget -nv "https://chibakoudai.sharepoint.com/:u:/s/stair06/EcTlivvyNr5CihSlVeB9g2kBU-xrVuZp2LL2YOZgGHmWoQ?download=1" -O b3lyp_pm6_CHON300noSalt_ver1.0.1-postgrest-docker-compose.tar.xz
$ sha256sum b3lyp_pm6_CHON300noSalt_ver1.0.1-postgrest-docker-compose.tar.xz
51bf899a24ff790ebfff21c796917a8e1c1ffcdc12887303b82d5f739f355623  b3lyp_pm6_CHON300noSalt_ver1.0.1-postgrest-docker-compose.tar.xz
$ tar xvfJ b3lyp_pm6_CHON300noSalt_ver1.0.1-postgrest-docker-compose.tar.xz
...

PubChemQC B3LYP/6-31G*//PM6 CHON500 subset

$ wget -nv "https://chibakoudai.sharepoint.com/:u:/s/stair06/EdzuEqp_wn5MjU7X5AKR2tABT5TfzQE24GS1u6hO5NMMEw?download=1" -O b3lyp_pm6_CHON500noSalt_ver1.0.1-postgrest-docker-compose.tar.xz
$ sha256sum b3lyp_pm6_CHON500noSalt_ver1.0.1-postgrest-docker-compose.tar.xz
56227542c97c1eda516012721c4ce20abde9a3f64a396c126ab73d1df6cff225  b3lyp_pm6_CHON500noSalt_ver1.0.1-postgrest-docker-compose.tar.xz
$ tar xvfJ b3lyp_pm6_CHON500noSalt_ver1.0.1-postgrest-docker-compose.tar.xz

PubChemQC B3LYP/6-31G*//PM6 CHNOPSFCl300 subset

$ wget -nv "https://chibakoudai.sharepoint.com/:u:/s/stair06/EfP8fqMdr7pLqdS8f3qtHEMBqSjXCbvLu5CKFLFZt22ywA?download=1" -O b3lyp_pm6_CHNOPSFCl300noSalt_ver1.0.1-postgrest-docker-compose.tar.xz
$ sha256sum b3lyp_pm6_CHNOPSFCl300noSalt_ver1.0.1-postgrest-docker-compose.tar.xz
bfcb5916715eeb93d536e20bff111921ca4f05d5b5b82488d6f46f0d94d1dbfd  b3lyp_pm6_CHNOPSFCl300noSalt_ver1.0.1-postgrest-docker-compose.tar.xz
$ tar xvfJ b3lyp_pm6_CHNOPSFCl300noSalt_ver1.0.1-postgrest-docker-compose.tar.xz

PubChemQC B3LYP/6-31G*//PM6 CHNOPSFCl500 subset

$ wget -nv "https://chibakoudai.sharepoint.com/:u:/s/stair06/EUBck4cALt1KoFSKsZRgZMkBx5OW5zfd6i8-Bgs62Rf4WA?download=1" -O b3lyp_pm6_CHNOPSFCl500noSalt_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.001
$ wget -nv "https://chibakoudai.sharepoint.com/:u:/s/stair06/EdeBH1yCkttIgmiKBBk6yKsBslfRwkwXWTC7uS21a_D-Ew?download=1" -O b3lyp_pm6_CHNOPSFCl500noSalt_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.002
$ sha256sum b3lyp_pm6_CHNOPSFCl500noSalt_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.001
d65d0ad129898f3875a7739cb9401b90ce90095de98d5838a62cf63f897725e3  b3lyp_pm6_CHNOPSFCl500noSalt_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.001
$ sha256sum b3lyp_pm6_CHNOPSFCl500noSalt_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.002
dbd46fd62e3cea5cbe6f64e442990781e2dd25ccc2d2b174ea573b56f3cf9d6e  b3lyp_pm6_CHNOPSFCl500noSalt_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.002
$ cat b3lyp_pm6_CHNOPSFCl500noSalt_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.001 b3lyp_pm6_CHNOPSFCl500noSalt_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.002 | tar xvfJ -

PubChemQC B3LYP/6-31G*//PM6 CHNOPSFClNaKMgCa500 subset

 
$ wget -nv "https://chibakoudai.sharepoint.com/:u:/s/stair06/ERkmxSleNOlGjF79bj2LRjUBxQFWTPLz1aUNEL_jgomdZg?download=1" -O b3lyp_pm6_CHNOPSFClNaKMgCa500_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.001
$ wget -nv "https://chibakoudai.sharepoint.com/:u:/s/stair06/EblhRfXXvsZCuD6QS1rowZcB7Cc8QaKkZT8t6r5Ywhd_rQ?download=1" -O b3lyp_pm6_CHNOPSFClNaKMgCa500_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.002
$ sha256sum b3lyp_pm6_CHNOPSFClNaKMgCa500_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.001
9592e6827ac2e85ccb01abe060d952dc2ef52f42fb96d1e9bdfa524e0fb922af  b3lyp_pm6_CHNOPSFClNaKMgCa500_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.001
$ sha256sum b3lyp_pm6_CHNOPSFClNaKMgCa500_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.002
a21c70dda978272ee50cbe082b562a9d55281fbbd16e568447128ac8ab61a983  b3lyp_pm6_CHNOPSFClNaKMgCa500_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.002
$ cat b3lyp_pm6_CHNOPSFClNaKMgCa500_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.001 b3lyp_pm6_CHNOPSFClNaKMgCa500_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.002 | tar xvfJ -

PubChemQC B3LYP/6-31G*//PM6 Whole data set

 
$ wget -nv "https://chibakoudai.sharepoint.com/:u:/s/stair06/EcWMtOpIEqFLrHcR1dzlZiMBLhTFY0RZ0qPaqC4lhRp51A?download=1" -O b3lyp_pm6_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.001
$ wget -nv "https://chibakoudai.sharepoint.com/:u:/s/stair06/EbJe-SlL4oNPhOpOtA8mxLsB1F3eI2l-5RS315hIZUFNwQ?download=1" -O b3lyp_pm6_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.002
$ sha256sum b3lyp_pm6_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.001
0ff8b184e9ccd92718a7512a86ff4c24dbcef8e1d071e59a8e8f5efebaba776e  b3lyp_pm6_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.001
$ sha256sum b3lyp_pm6_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.002
b358cdef6f01cde057de1a13fa52c34ce854685285a3c6459f67f54198f0d880  b3lyp_pm6_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.002
$ cat b3lyp_pm6_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.001 b3lyp_pm6_ver1.0.1-postgrest-docker-compose.tar.xz.rclone_chunk.002 | tar xvfJ -

Old version

How to use docker databases

Please refer this page.

ChangeLog

Known issues

Version 1.0.0 datasets have unconverged SCF results. We removed unconverged SCF results from experimental dbs and make them 1.0.1.

Older versions

History

2022-09-07: Ver.1.0.1 experimental dbs released
2022-08-05: Ver.1.0 is released

Reference

Nakata Maho